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 B3PW91/6-31G

	hartrees
Energy at 0K	-342.134327
Energy at 298.15K
HF Energy	-342.134327
Nuclear repulsion energy	241.069104

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 B3PW91/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3109	2977	35.29
2	A₁	1872	1793	526.30
3	A₁	1578	1511	0.22
4	A₁	1395	1336	0.39
5	A₁	1131	1083	185.16
6	A₁	950	909	12.87
7	A₁	782	749	37.05
8	A₁	701	671	1.12
9	A₂	3150	3017	0.00
10	A₂	1262	1209	0.00
11	A₂	1168	1119	0.00
12	A₂	159i	152i	0.00
13	B₁	3172	3037	34.99
14	B₁	1260	1207	0.60
15	B₁	880	843	0.12
16	B₁	702	673	28.22
17	B₁	145	138	4.97
18	B₂	3102	2970	22.32
19	B₂	1566	1500	3.38
20	B₂	1415	1355	0.34
21	B₂	1133	1085	4.40
22	B₂	957	916	310.47
23	B₂	738	707	4.44
24	B₂	479	458	0.58

Unscaled Zero Point Vibrational Energy (zpe) 16242.9 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 15555.9 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 B3PW91/6-31G

A	B	C
0.25573	0.12268	0.08560

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

Geometric Data calculated at B3PW91/6-31G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.893
O2	0.000	0.000	2.097
O3	0.000	1.152	0.055
O4	0.000	-1.152	0.055
C5	0.000	0.778	-1.319
C6	0.000	-0.778	-1.319
H7	-0.890	1.194	-1.796
H8	0.890	1.194	-1.796
H9	0.890	-1.194	-1.796
H10	-0.890	-1.194	-1.796

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.2045	1.4242	1.4242	2.3451	2.3451	3.0733	3.0733	3.0733	3.0733
O2	1.2045		2.3446	2.3446	3.5041	3.5041	4.1680	4.1680	4.1680	4.1680
O3	1.4242	2.3446		2.3035	1.4242	2.3695	2.0542	2.0542	3.1175	3.1175
O4	1.4242	2.3446	2.3035		2.3695	1.4242	3.1175	3.1175	2.0542	2.0542
C5	2.3451	3.5041	1.4242	2.3695		1.5568	1.0919	1.0919	2.2156	2.2156
C6	2.3451	3.5041	2.3695	1.4242	1.5568		2.2156	2.2156	1.0919	1.0919
H7	3.0733	4.1680	2.0542	3.1175	1.0919	2.2156		1.7810	2.9785	2.3874
H8	3.0733	4.1680	2.0542	3.1175	1.0919	2.2156	1.7810		2.3874	2.9785
H9	3.0733	4.1680	3.1175	2.0542	2.2156	1.0919	2.9785	2.3874		1.7810
H10	3.0733	4.1680	3.1175	2.0542	2.2156	1.0919	2.3874	2.9785	1.7810

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	110.832	C1	O4	C6	110.832
O2	C1	O3	126.030	O2	C1	O4	126.030
O3	C1	O4	107.941	O3	C5	C6	105.198
O3	C5	H7	108.736	O3	C5	H8	108.736
O4	C6	C5	105.198	O4	C6	H9	108.736
O4	C6	H10	108.736	C5	C6	H9	112.354
C5	C6	H10	112.354	C6	C5	H7	112.354
C6	C5	H8	112.354	H7	C5	H8	109.282
H9	C6	H10	109.282

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.720
2	O	-0.368
3	O	-0.489
4	O	-0.489
5	C	-0.100
6	C	-0.100
7	H	0.206
8	H	0.206
9	H	0.206
10	H	0.206

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	-5.506	5.506
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.139	0.000	0.000
y	0.000	-37.691	0.000
z	0.000	0.000	-35.259

Traceless
	x	y	z
x	4.336	0.000	0.000
y	0.000	-3.992	0.000
z	0.000	0.000	-0.344

Polar
3z²-r²	-0.688
x²-y²	5.552
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	3.851	0.000	0.000
y	0.000	4.944	0.000
z	0.000	0.000	7.535

<r²> (average value of r²) Å²

<r²>	133.048
(<r²>)^1/2	11.535

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3PW91/6-31G

	hartrees
Energy at 0K	-342.134777
Energy at 298.15K	-342.140982
HF Energy	-342.134777
Nuclear repulsion energy	241.481927

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 B3PW91/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3170	3036	7.51
2	A	3093	2962	22.04
3	A	1875	1796	512.79
4	A	1566	1500	0.25
5	A	1400	1341	0.68
6	A	1262	1208	16.00
7	A	1173	1124	11.65
8	A	1116	1069	156.86
9	A	957	916	9.55
10	A	777	744	39.07
11	A	698	668	1.45
12	A	99	95	0.72
13	B	3183	3048	23.65
14	B	3095	2964	36.13
15	B	1560	1494	4.58
16	B	1412	1352	0.32
17	B	1259	1206	1.51
18	B	1118	1071	4.98
19	B	962	921	238.69
20	B	894	856	60.46
21	B	714	684	26.07
22	B	688	658	5.42
23	B	479	458	0.72
24	B	151	145	4.57

Unscaled Zero Point Vibrational Energy (zpe) 16349.5 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 15658.0 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 B3PW91/6-31G

A	B	C
0.25679	0.12301	0.08653

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

Geometric Data calculated at B3PW91/6-31G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.889
O2	0.000	0.000	2.093
O3	0.000	1.152	0.046
O4	0.000	-1.152	0.046
C5	0.181	0.751	-1.311
C6	-0.181	-0.751	-1.311
H7	-0.478	1.348	-1.942
H8	1.222	0.924	-1.599
H9	0.478	-1.348	-1.942
H10	-1.222	-0.924	-1.599

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.2041	1.4275	1.4275	2.3320	2.3320	3.1719	2.9223	3.1719	2.9223
O2	1.2041		2.3488	2.3488	3.4910	3.4910	4.2813	3.9978	4.2813	3.9978
O3	1.4275	2.3488		2.3048	1.4275	2.3449	2.0547	2.0626	3.2302	2.9180
O4	1.4275	2.3488	2.3048		2.3449	1.4275	3.2302	2.9180	2.0547	2.0626
C5	2.3320	3.4910	1.4275	2.3449		1.5445	1.0898	1.0942	2.2114	2.2037
C6	2.3320	3.4910	2.3449	1.4275	1.5445		2.2114	2.2037	1.0898	1.0942
H7	3.1719	4.2813	2.0547	3.2302	1.0898	2.2114		1.7847	2.8597	2.4153
H8	2.9223	3.9978	2.0626	2.9180	1.0942	2.2037	1.7847		2.4153	3.0643
H9	3.1719	4.2813	3.2302	2.0547	2.2114	1.0898	2.8597	2.4153		1.7847
H10	2.9223	3.9978	2.9180	2.0626	2.2037	1.0942	2.4153	3.0643	1.7847

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	109.530	C1	O4	C6	109.530
O2	C1	O3	126.170	O2	C1	O4	126.170
O3	C1	O4	107.660	O3	C5	C6	104.116
O3	C5	H7	108.675	O3	C5	H8	109.041
O4	C6	C5	104.116	O4	C6	H9	108.675
O4	C6	H10	109.041	C5	C6	H9	113.030
C5	C6	H10	112.134	C6	C5	H7	113.030
C6	C5	H8	112.134	H7	C5	H8	109.605
H9	C6	H10	109.605

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.723
2	O	-0.369
3	O	-0.487
4	O	-0.487
5	C	-0.103
6	C	-0.103
7	H	0.208
8	H	0.204
9	H	0.208
10	H	0.204

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	-5.443	5.443
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.169	0.322	0.000
y	0.322	-37.732	0.000
z	0.000	0.000	-35.118

Traceless
	x	y	z
x	4.256	0.322	0.000
y	0.322	-4.088	0.000
z	0.000	0.000	-0.167

Polar
3z²-r²	-0.335
x²-y²	5.563
xy	0.322
xz	0.000
yz	0.000

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

	x	y	z
x	3.918	0.111	0.000
y	0.111	4.902	0.000
z	0.000	0.000	7.516

<r²> (average value of r²) Å²

<r²>	132.177
(<r²>)^1/2	11.497

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

using model chemistry: B3PW91/6-31G

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: B3PW91/6-31G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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