CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	C2	¹A

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at B1B95/6-31G**

	hartrees
Energy at 0K	-342.275683
Energy at 298.15K
HF Energy	-342.275683
Nuclear repulsion energy	246.588889

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B1B95/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3099	2959	53.33
2	A₁	1989	1899	603.31
3	A₁	1579	1508	3.76
4	A₁	1418	1354	1.84
5	A₁	1251	1194	243.50
6	A₁	967	924	7.73
7	A₁	861	823	30.79
8	A₁	729	696	0.89
9	A₂	3129	2987	0.00
10	A₂	1269	1211	0.00
11	A₂	1183	1129	0.00
12	A₂	178i	170i	0.00
13	B₁	3150	3008	47.71
14	B₁	1286	1227	1.01
15	B₁	871	832	0.83
16	B₁	763	728	24.07
17	B₁	142	136	1.73
18	B₂	3093	2953	28.14
19	B₂	1566	1495	3.00
20	B₂	1431	1367	21.20
21	B₂	1234	1178	8.78
22	B₂	1083	1034	315.59
23	B₂	758	723	0.43
24	B₂	508	485	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16589.0 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 15839.2 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B1B95/6-31G**

A	B	C
0.26535	0.12931	0.08988

See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/6-31G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.861
O2	0.000	0.000	2.045
O3	0.000	1.123	0.056
O4	0.000	-1.123	0.056
C5	0.000	0.772	-1.280
C6	0.000	-0.772	-1.280
H7	-0.886	1.186	-1.766
H8	0.886	1.186	-1.766
H9	0.886	-1.186	-1.766
H10	-0.886	-1.186	-1.766

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1837	1.3818	1.3818	2.2758	2.2758	3.0156	3.0156	3.0156	3.0156
O2	1.1837		2.2836	2.2836	3.4130	3.4130	4.0883	4.0883	4.0883	4.0883
O3	1.3818	2.2836		2.2470	1.3818	2.3193	2.0276	2.0276	3.0729	3.0729
O4	1.3818	2.2836	2.2470		2.3193	1.3818	3.0729	3.0729	2.0276	2.0276
C5	2.2758	3.4130	1.3818	2.3193		1.5443	1.0925	1.0925	2.2041	2.2041
C6	2.2758	3.4130	2.3193	1.3818	1.5443		2.2041	2.2041	1.0925	1.0925
H7	3.0156	4.0883	2.0276	3.0729	1.0925	2.2041		1.7729	2.9620	2.3728
H8	3.0156	4.0883	2.0276	3.0729	1.0925	2.2041	1.7729		2.3728	2.9620
H9	3.0156	4.0883	3.0729	2.0276	2.2041	1.0925	2.9620	2.3728		1.7729
H10	3.0156	4.0883	3.0729	2.0276	2.2041	1.0925	2.3728	2.9620	1.7729

picture of Ethylene carbonate state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	C5	110.875	C1	O4	C6	110.875
O2	C1	O3	125.604	O2	C1	O4	125.604
O3	C1	O4	108.792	O3	C5	C6	104.729
O3	C5	H7	109.504	O3	C5	H8	109.504
O4	C6	C5	104.729	O4	C6	H9	109.504
O4	C6	H10	109.504	C5	C6	H9	112.281
C5	C6	H10	112.281	C6	C5	H7	112.281
C6	C5	H8	112.281	H7	C5	H8	108.460
H9	C6	H10	108.460

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.814
2	O	-0.439
3	O	-0.463
4	O	-0.463
5	C	-0.097
6	C	-0.097
7	H	0.186
8	H	0.186
9	H	0.186
10	H	0.186

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-4.830	4.830
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.712	0.000	0.000
y	0.000	-35.741	0.000
z	0.000	0.000	-35.175

Traceless
	x	y	z
x	3.747	0.000	0.000
y	0.000	-2.298	0.000
z	0.000	0.000	-1.449

Polar
3z²-r²	-2.898
x²-y²	4.029
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	4.130	0.000	0.000
y	0.000	4.966	0.000
z	0.000	0.000	7.134

<r²> (average value of r²) Å²

<r²>	127.565
(<r²>)^1/2	11.294

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B1B95/6-31G**

	hartrees
Energy at 0K	-342.276494
Energy at 298.15K	-342.282901
HF Energy	-342.276494
Nuclear repulsion energy	247.189317

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B1B95/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3159	3016	17.25
2	A	3077	2938	27.61
3	A	1992	1902	585.82
4	A	1565	1494	4.05
5	A	1424	1360	8.83
6	A	1275	1218	30.51
7	A	1244	1187	170.86
8	A	1169	1116	29.66
9	A	973	929	3.05
10	A	856	818	34.42
11	A	726	693	1.11
12	A	136	130	0.56
13	B	3168	3025	28.63
14	B	3082	2943	49.70
15	B	1556	1486	4.19
16	B	1424	1360	18.52
17	B	1289	1231	4.07
18	B	1206	1152	6.57
19	B	1075	1026	296.13
20	B	915	874	4.99
21	B	773	739	25.39
22	B	688	657	0.71
23	B	510	487	0.02
24	B	150	143	1.55

Unscaled Zero Point Vibrational Energy (zpe) 16717.1 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 15961.5 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B1B95/6-31G**

A	B	C
0.26690	0.12982	0.09120

See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/6-31G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.856
O2	0.000	0.000	2.039
O3	0.000	1.124	0.046
O4	0.000	-1.124	0.046
C5	0.200	0.738	-1.270
C6	-0.200	-0.738	-1.270
H7	-0.418	1.350	-1.927
H8	1.252	0.876	-1.540
H9	0.418	-1.350	-1.927
H10	-1.252	-0.876	-1.540

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1833	1.3854	1.3854	2.2586	2.2586	3.1210	2.8418	3.1210	2.8418
O2	1.1833		2.2883	2.2883	3.3958	3.3958	4.2103	3.8918	4.2103	3.8918
O3	1.3854	2.2883		2.2478	1.3854	2.2882	2.0292	2.0360	3.1914	2.8429
O4	1.3854	2.2883	2.2478		2.2882	1.3854	3.1914	2.8429	2.0292	2.0360
C5	2.2586	3.3958	1.3854	2.2882		1.5287	1.0901	1.0953	2.1993	2.1877
C6	2.2586	3.3958	2.2882	1.3854	1.5287		2.1993	2.1877	1.0901	1.0953
H7	3.1210	4.2103	2.0292	3.1914	1.0901	2.1993		1.7787	2.8255	2.4080
H8	2.8418	3.8918	2.0360	2.8429	1.0953	2.1877	1.7787		2.4080	3.0564
H9	3.1210	4.2103	3.1914	2.0292	2.1993	1.0901	2.8255	2.4080		1.7787
H10	2.8418	3.8918	2.8429	2.0360	2.1877	1.0953	2.4080	3.0564	1.7787

picture of Ethylene carbonate state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	C5	109.206	C1	O4	C6	109.206
O2	C1	O3	125.780	O2	C1	O4	125.780
O3	C1	O4	108.440	O3	C5	C6	103.370
O3	C5	H7	109.537	O3	C5	H8	109.767
O4	C6	C5	103.370	O4	C6	H9	109.537
O4	C6	H10	109.767	C5	C6	H9	113.167
C5	C6	H10	111.900	C6	C5	H7	113.167
C6	C5	H8	111.900	H7	C5	H8	108.951
H9	C6	H10	108.951

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.819
2	O	-0.440
3	O	-0.463
4	O	-0.463
5	C	-0.100
6	C	-0.100
7	H	0.190
8	H	0.183
9	H	0.190
10	H	0.183

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-4.770	4.770
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.769	0.226	0.000
y	0.226	-35.761	0.000
z	0.000	0.000	-34.986

Traceless
	x	y	z
x	3.605	0.226	0.000
y	0.226	-2.383	0.000
z	0.000	0.000	-1.221

Polar
3z²-r²	-2.443
x²-y²	3.992
xy	0.226
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	4.211	0.135	0.000
y	0.135	4.911	0.000
z	0.000	0.000	7.103

<r²> (average value of r²) Å²

<r²>	126.431
(<r²>)^1/2	11.244

All results from a given calculation for C₂H₄CO₃ (Ethylene carbonate)

using model chemistry: B1B95/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C2H4CO3 (Ethylene carbonate)

using model chemistry: B1B95/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

All results from a given calculation for C₂H₄CO₃ (Ethylene carbonate)