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	-342.266854
Energy at 298.15K
HF Energy	-342.266854
Nuclear repulsion energy	245.630125

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	3078	2945	55.49
2	A₁	1967	1882	583.61
3	A₁	1573	1505	3.43
4	A₁	1412	1350	1.58
5	A₁	1227	1174	233.72
6	A₁	961	920	8.28
7	A₁	848	811	30.59
8	A₁	727	695	0.88
9	A₂	3106	2972	0.00
10	A₂	1262	1208	0.00
11	A₂	1179	1128	0.00
12	A₂	169i	162i	0.00
13	B₁	3128	2992	50.35
14	B₁	1279	1223	0.84
15	B₁	869	831	0.64
16	B₁	755	722	22.75
17	B₁	146	140	1.73
18	B₂	3071	2938	29.62
19	B₂	1560	1492	2.59
20	B₂	1424	1363	17.37
21	B₂	1214	1162	6.54
22	B₂	1064	1018	315.88
23	B₂	756	723	1.17
24	B₂	506	485	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16471.9 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 15758.7 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
0.26298	0.12841	0.08919

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	0.864
O2	0.000	0.000	2.051
O3	0.000	1.129	0.057
O4	0.000	-1.129	0.057
C5	0.000	0.775	-1.285
C6	0.000	-0.775	-1.285
H7	-0.889	1.191	-1.772
H8	0.889	1.191	-1.772
H9	0.889	-1.191	-1.772
H10	-0.889	-1.191	-1.772

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1873	1.3879	1.3879	2.2845	2.2845	3.0259	3.0259	3.0259	3.0259
O2	1.1873		2.2918	2.2918	3.4251	3.4251	4.1018	4.1018	4.1018	4.1018
O3	1.3879	2.2918		2.2582	1.3879	2.3295	2.0343	2.0343	3.0850	3.0850
O4	1.3879	2.2918	2.2582		2.3295	1.3879	3.0850	3.0850	2.0343	2.0343
C5	2.2845	3.4251	1.3879	2.3295		1.5501	1.0955	1.0955	2.2119	2.2119
C6	2.2845	3.4251	2.3295	1.3879	1.5501		2.2119	2.2119	1.0955	1.0955
H7	3.0259	4.1018	2.0343	3.0850	1.0955	2.2119		1.7777	2.9722	2.3820
H8	3.0259	4.1018	2.0343	3.0850	1.0955	2.2119	1.7777		2.3820	2.9722
H9	3.0259	4.1018	3.0850	2.0343	2.2119	1.0955	2.9722	2.3820		1.7777
H10	3.0259	4.1018	3.0850	2.0343	2.2119	1.0955	2.3820	2.9722	1.7777

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	110.777	C1	O4	C6	110.777
O2	C1	O3	125.556	O2	C1	O4	125.556
O3	C1	O4	108.888	O3	C5	C6	104.779
O3	C5	H7	109.441	O3	C5	H8	109.441
O4	C6	C5	104.779	O4	C6	H9	109.441
O4	C6	H10	109.441	C5	C6	H9	112.313
C5	C6	H10	112.313	C6	C5	H7	112.313
C6	C5	H8	112.313	H7	C5	H8	108.466
H9	C6	H10	108.466

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.811
2	O	-0.442
3	O	-0.455
4	O	-0.455
5	C	-0.112
6	C	-0.112
7	H	0.191
8	H	0.191
9	H	0.191
10	H	0.191

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	-4.847	4.847
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.744	0.000	0.000
y	0.000	-35.761	0.000
z	0.000	0.000	-35.194

Traceless
	x	y	z
x	3.733	0.000	0.000
y	0.000	-2.291	0.000
z	0.000	0.000	-1.442

Polar
3z²-r²	-2.884
x²-y²	4.017
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	4.158	0.000	0.000
y	0.000	5.027	0.000
z	0.000	0.000	7.228

<r²> (average value of r²) Å²

<r²>	128.387
(<r²>)^1/2	11.331

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-342.267442
Energy at 298.15K	-342.273794
HF Energy	-342.267442
Nuclear repulsion energy	246.134536

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	3133	2998	17.65
2	A	3057	2925	30.42
3	A	1970	1885	568.97
4	A	1561	1494	3.66
5	A	1416	1355	6.68
6	A	1268	1213	21.51
7	A	1224	1171	162.71
8	A	1165	1115	40.85
9	A	964	922	3.70
10	A	844	807	33.92
11	A	724	693	1.06
12	A	120	115	0.50
13	B	3144	3007	32.19
14	B	3062	2929	50.46
15	B	1552	1485	3.56
16	B	1419	1357	15.42
17	B	1281	1225	3.09
18	B	1192	1140	5.50
19	B	1059	1013	296.44
20	B	906	867	6.78
21	B	764	731	23.83
22	B	696	666	0.86
23	B	507	485	0.04
24	B	153	147	1.58

Unscaled Zero Point Vibrational Energy (zpe) 16590.3 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 15871.9 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
0.26431	0.12882	0.09029

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	0.860
O2	0.000	0.000	2.047
O3	0.000	1.129	0.048
O4	0.000	-1.129	0.048
C5	0.185	0.746	-1.276
C6	-0.185	-0.746	-1.276
H7	-0.459	1.347	-1.923
H8	1.232	0.909	-1.566
H9	0.459	-1.347	-1.923
H10	-1.232	-0.909	-1.566

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1870	1.3909	1.3909	2.2700	2.2700	3.1258	2.8681	3.1258	2.8681
O2	1.1870		2.2959	2.2959	3.4106	3.4106	4.2174	3.9233	4.2174	3.9233
O3	1.3909	2.2959		2.2587	1.3909	2.3030	2.0355	2.0419	3.1982	2.8767
O4	1.3909	2.2959	2.2587		2.3030	1.3909	3.1982	2.8767	2.0355	2.0419
C5	2.2700	3.4106	1.3909	2.3030		1.5370	1.0931	1.0981	2.2077	2.1979
C6	2.2700	3.4106	2.3030	1.3909	1.5370		2.2077	2.1979	1.0931	1.0981
H7	3.1258	4.2174	2.0355	3.1982	1.0931	2.2077		1.7826	2.8460	2.4116
H8	2.8681	3.9233	2.0419	2.8767	1.0981	2.1979	1.7826		2.4116	3.0619
H9	3.1258	4.2174	3.1982	2.0355	2.2077	1.0931	2.8460	2.4116		1.7826
H10	2.8681	3.9233	2.8767	2.0419	2.1979	1.0981	2.4116	3.0619	1.7826

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	109.375	C1	O4	C6	109.375
O2	C1	O3	125.712	O2	C1	O4	125.712
O3	C1	O4	108.576	O3	C5	C6	103.620
O3	C5	H7	109.476	O3	C5	H8	109.687
O4	C6	C5	103.620	O4	C6	H9	109.476
O4	C6	H10	109.687	C5	C6	H9	113.066
C5	C6	H10	111.965	C6	C5	H7	113.066
C6	C5	H8	111.965	H7	C5	H8	108.886
H9	C6	H10	108.886

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.816
2	O	-0.443
3	O	-0.455
4	O	-0.455
5	C	-0.114
6	C	-0.114
7	H	0.195
8	H	0.188
9	H	0.195
10	H	0.188

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	-4.794	4.794
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.793	0.205	0.000
y	0.205	-35.781	0.000
z	0.000	0.000	-35.036

Traceless
	x	y	z
x	3.615	0.205	0.000
y	0.205	-2.366	0.000
z	0.000	0.000	-1.249

Polar
3z²-r²	-2.498
x²-y²	3.987
xy	0.205
xz	0.000
yz	0.000

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

	x	y	z
x	4.229	0.130	0.000
y	0.130	4.979	0.000
z	0.000	0.000	7.201

<r²> (average value of r²) Å²

<r²>	127.423
(<r²>)^1/2	11.288

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)