Structure Data of Free Polyatomic Molecules
562
MW
C 4H 8O
2,2-Dimethyloxirane
Cs (see comment)
r0
C(2)–C(3)
C(3)–O
C(1)–C(2)
C(3)–H
C(1)–H
C(2)–O
Å
1.474(10)
1.438(1)
1.512(5)
1.083 a)
1.09 a)
1.445(10) b)
θ0
rs
C(2)–C(3)
C(3)–O
C(1)–C(2)
C(2)–O
Å
1.444(6)
1.437(2)
1.522(3)
1.419(7)
θs
deg
120.81(28)
59.03(37)
114.42(33)
114.00(39)
60.26(21)
60.70(35)
101.82(62)
rΔ0 d)
C(2)–C(3)
C(3)–O
C(1)–C(2)
C(3)–H
C(1)–H
C(2)–O
Å
1.478(10)
1.445(4)
1.518(5)
1.083 a)
1.09 a)
1.445(11) b)
θΔ0 d)
deg
119.53(40)
59.11(50)
119.20 a)
109.40 a)
116.21(63) b)
115.48(52) b)
59.92(40) b)
61.41(44) b)
102.64(85)
103.20 a)
0.00 a)
120.0 c)
Atom
C(2)
C(3)
O
C(1,1')
as [Å]
–0.1591
1.1544
0.9929
–0.9796
C(3)–C(2)–C(1)
O–C(3)–C(2)
C(2)–C(3)–H
C(2)–C(1)–H
C(1)–C(2)–C(1')
O–C(2)–C(1)
O–C(2)–C(3)
C(2)–O–C(3)
O–C(3)–C(2)–C(1)
O–C(2)–C(3)–H
C(3)–C(2)–C(1)–H
H'–C(1')–C(2)–C(1)–H
C(3)–C(2)–C(1)
O–C(3)–C(2)
C(1)–C(2)–C(1')
O–C(2)–C(1)
O–C(2)–C(3)
C(2)–O–C(3)
O–C(3)–C(2)–C(1)
C(3)–C(2)–C(1)
O–C(3)–C(2)
C(2)–C(3)–H
C(2)–C(1)–H
C(1)–C(2)–C(1')
O–C(2)–C(1)
O–C(2)–C(3)
C(2)–O–C(3)
O–C(3)–C(2)–C(1)
O–C(2)–C(3)–H
C(3)–C(2)–C(1)–H
H'–C(1')–C(2)–C(1)–H
deg
119.65(40)
59.47(44)
119.20 a)
109.40 a)
116.41(63) b)
114.20(48) b)
59.03(34) b)
61.50(45) b)
102.03(77)
103.20 a)
0.00 a)
120.0 c)
CH3
O
CH3
bs [Å]
cs [Å]
0.0
0.0799
0.0
0.6790
0.0
–0.7494
±1.2797 0.00
G18 symmetry group applies when the internal
rotation of two CH3 groups is taken into account.
a
) Assumed.
) Dependent parameter.
c
) C3v symmetry of the methyl group is assumed.
d
) Use is made of only the differences in rotational constants between the normal and isotopic
species.
b
Hartwig, H., Dreizler, H.: J. Mol. Struct. 406 (1997) 1.
Landolt-Börnstein
New Series II/28C