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/STO-3G

	hartrees
Energy at 0K	-337.788489
Energy at 298.15K
HF Energy	-337.788489
Nuclear repulsion energy	237.742839

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3331	2941	5.09
2	A₁	1975	1744	187.82
3	A₁	1674	1478	1.06
4	A₁	1449	1279	1.38
5	A₁	1228	1084	71.40
6	A₁	1035	914	8.22
7	A₁	842	743	16.77
8	A₁	689	609	0.19
9	A₂	3428	3027	0.00
10	A₂	1316	1162	0.00
11	A₂	1184	1045	0.00
12	A₂	95i	84i	0.00
13	B₁	3436	3034	2.12
14	B₁	1281	1131	2.75
15	B₁	893	788	0.02
16	B₁	617	545	12.81
17	B₁	113	100	1.93
18	B₂	3328	2939	1.76
19	B₂	1664	1469	0.28
20	B₂	1477	1304	1.64
21	B₂	1249	1103	64.94
22	B₂	1105	976	116.70
23	B₂	767	677	0.01
24	B₂	466	412	0.96

Unscaled Zero Point Vibrational Energy (zpe) 17225.8 cm^-1
Scaled (by 0.883) Zero Point Vibrational Energy (zpe) 15210.3 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/STO-3G

A	B	C
0.24275	0.12179	0.08372

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

Geometric Data calculated at B1B95/STO-3G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.875
O2	0.000	0.000	2.109
O3	0.000	1.197	0.065
O4	0.000	-1.197	0.065
C5	0.000	0.782	-1.320
C6	0.000	-0.782	-1.320
H7	-0.898	1.187	-1.827
H8	0.898	1.187	-1.827
H9	0.898	-1.187	-1.827
H10	-0.898	-1.187	-1.827

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.2334	1.4457	1.4457	2.3309	2.3309	3.0854	3.0854	3.0854	3.0854
O2	1.2334		2.3689	2.3689	3.5173	3.5173	4.2081	4.2081	4.2081	4.2081
O3	1.4457	2.3689		2.3939	1.4457	2.4156	2.0942	2.0942	3.1731	3.1731
O4	1.4457	2.3689	2.3939		2.4156	1.4457	3.1731	3.1731	2.0942	2.0942
C5	2.3309	3.5173	1.4457	2.4156		1.5644	1.1077	1.1077	2.2228	2.2228
C6	2.3309	3.5173	2.4156	1.4457	1.5644		2.2228	2.2228	1.1077	1.1077
H7	3.0854	4.2081	2.0942	3.1731	1.1077	2.2228		1.7958	2.9767	2.3739
H8	3.0854	4.2081	2.0942	3.1731	1.1077	2.2228	1.7958		2.3739	2.9767
H9	3.0854	4.2081	3.1731	2.0942	2.2228	1.1077	2.9767	2.3739		1.7958
H10	3.0854	4.2081	3.1731	2.0942	2.2228	1.1077	2.3739	2.9767	1.7958

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	107.443	C1	O4	C6	107.443
O2	C1	O3	124.114	O2	C1	O4	124.114
O3	C1	O4	111.772	O3	C5	C6	106.671
O3	C5	H7	109.487	O3	C5	H8	109.487
O4	C6	C5	106.671	O4	C6	H9	109.487
O4	C6	H10	109.487	C5	C6	H9	111.432
C5	C6	H10	111.432	C6	C5	H7	111.432
C6	C5	H8	111.432	H7	C5	H8	108.305
H9	C6	H10	108.305

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.287
2	O	-0.204
3	O	-0.174
4	O	-0.174
5	C	-0.057
6	C	-0.057
7	H	0.095
8	H	0.095
9	H	0.095
10	H	0.095

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	-3.597	3.597
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.529	0.000	0.000
y	0.000	-33.427	0.000
z	0.000	0.000	-32.378

Traceless
	x	y	z
x	3.374	0.000	0.000
y	0.000	-2.473	0.000
z	0.000	0.000	-0.900

Polar
3z²-r²	-1.801
x²-y²	3.898
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	1.966	0.000	0.000
y	0.000	2.985	0.000
z	0.000	0.000	5.234

<r²> (average value of r²) Å²

<r²>	133.491
(<r²>)^1/2	11.554

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B1B95/STO-3G

	hartrees
Energy at 0K	-337.788503
Energy at 298.15K
HF Energy	-337.788503
Nuclear repulsion energy	237.816261

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3431	3030	0.01
2	A	3331	2941	4.89
3	A	1976	1745	186.39
4	A	1672	1477	1.11
5	A	1451	1281	2.04
6	A	1315	1161	2.08
7	A	1228	1084	64.33
8	A	1182	1044	5.61
9	A	1034	913	7.20
10	A	842	743	16.83
11	A	689	608	0.19
12	A	56i	50i	0.05
13	B	3439	3037	2.01
14	B	3329	2939	2.31
15	B	1663	1468	0.32
16	B	1475	1303	1.65
17	B	1284	1133	6.01
18	B	1243	1097	61.29
19	B	1105	975	115.52
20	B	902	797	0.06
21	B	753	665	0.00
22	B	619	547	13.04
23	B	466	412	0.95
24	B	117	103	1.90

Unscaled Zero Point Vibrational Energy (zpe) 17243.2 cm^-1
Scaled (by 0.883) Zero Point Vibrational Energy (zpe) 15225.8 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/STO-3G

A	B	C
0.24288	0.12186	0.08390

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

Geometric Data calculated at B1B95/STO-3G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.875
O2	0.000	0.000	2.108
O3	0.000	1.197	0.063
O4	0.000	-1.197	0.063
C5	0.083	0.777	-1.319
C6	-0.083	-0.777	-1.319
H7	-0.717	1.273	-1.901
H8	1.062	1.078	-1.744
H9	0.717	-1.273	-1.901
H10	-1.062	-1.078	-1.744

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.2334	1.4463	1.4463	2.3283	2.3283	3.1366	3.0237	3.1366	3.0237
O2	1.2334		2.3697	2.3697	3.5146	3.5146	4.2668	4.1379	4.2668	4.1379
O3	1.4463	2.3697		2.3939	1.4463	2.4109	2.0919	2.0987	3.2360	3.0925
O4	1.4463	2.3697	2.3939		2.4109	1.4463	3.2360	3.0925	2.0919	2.0987
C5	2.3283	3.5146	1.4463	2.4109		1.5630	1.1068	1.1086	2.2237	2.2204
C6	2.3283	3.5146	2.4109	1.4463	1.5630		2.2237	2.2204	1.1068	1.1086
H7	3.1366	4.2668	2.0919	3.2360	1.1068	2.2237		1.7966	2.9226	2.3811
H8	3.0237	4.1379	2.0987	3.0925	1.1086	2.2204	1.7966		2.3811	3.0255
H9	3.1366	4.2668	3.2360	2.0919	2.2237	1.1068	2.9226	2.3811		1.7966
H10	3.0237	4.1379	3.0925	2.0987	2.2204	1.1086	2.3811	3.0255	1.7966

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	107.209	C1	O4	C6	107.209
O2	C1	O3	124.145	O2	C1	O4	124.145
O3	C1	O4	111.710	O3	C5	C6	106.415
O3	C5	H7	109.317	O3	C5	H8	109.756
O4	C6	C5	106.415	O4	C6	H9	109.317
O4	C6	H10	109.756	C5	C6	H9	111.655
C5	C6	H10	111.296	C6	C5	H7	111.655
C6	C5	H8	111.296	H7	C5	H8	108.374
H9	C6	H10	108.374

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.287
2	O	-0.204
3	O	-0.174
4	O	-0.174
5	C	-0.057
6	C	-0.057
7	H	0.097
8	H	0.093
9	H	0.097
10	H	0.093

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	-3.590	3.590
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.531	0.050	0.000
y	0.050	-33.431	0.000
z	0.000	0.000	-32.360

Traceless
	x	y	z
x	3.364	0.050	0.000
y	0.050	-2.485	0.000
z	0.000	0.000	-0.879

Polar
3z²-r²	-1.758
x²-y²	3.899
xy	0.050
xz	0.000
yz	0.000

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

	x	y	z
x	1.975	0.038	0.000
y	0.038	2.975	0.000
z	0.000	0.000	5.230

<r²> (average value of r²) Å²

<r²>	133.319
(<r²>)^1/2	11.546

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

using model chemistry: B1B95/STO-3G

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/STO-3G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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