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 B2PLYP/6-31G*

	hartrees
Energy at 0K	-342.071110
Energy at 298.15K
HF Energy	-341.769736
Nuclear repulsion energy	244.808092

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3107	2949	53.18
2	A₁	1942	1843	548.11
3	A₁	1597	1516	4.44
4	A₁	1426	1354	2.04
5	A₁	1214	1152	234.36
6	A₁	966	917	10.75
7	A₁	830	788	34.34
8	A₁	724	687	0.51
9	A₂	3137	2978	0.00
10	A₂	1275	1211	0.00
11	A₂	1195	1134	0.00
12	A₂	180i	171i	0.00
13	B₁	3158	2998	49.38
14	B₁	1288	1223	1.02
15	B₁	879	834	0.94
16	B₁	747	709	23.54
17	B₁	142	135	1.99
18	B₂	3100	2943	27.39
19	B₂	1584	1503	1.42
20	B₂	1437	1364	15.50
21	B₂	1203	1142	5.95
22	B₂	1051	998	314.78
23	B₂	754	715	1.71
24	B₂	502	477	0.02

Unscaled Zero Point Vibrational Energy (zpe) 16537.8 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 15697.7 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 B2PLYP/6-31G*

A	B	C
0.26148	0.12743	0.08853

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.868
O2	0.000	0.000	2.059
O3	0.000	1.134	0.057
O4	0.000	-1.134	0.057
C5	0.000	0.776	-1.291
C6	0.000	-0.776	-1.291
H7	-0.888	1.190	-1.775
H8	0.888	1.190	-1.775
H9	0.888	-1.190	-1.775
H10	-0.888	-1.190	-1.775

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1909	1.3946	1.3946	2.2944	2.2944	3.0317	3.0317	3.0317	3.0317
O2	1.1909		2.3013	2.3013	3.4388	3.4388	4.1116	4.1116	4.1116	4.1116
O3	1.3946	2.3013		2.2682	1.3946	2.3374	2.0363	2.0363	3.0895	3.0895
O4	1.3946	2.3013	2.2682		2.3374	1.3946	3.0895	3.0895	2.0363	2.0363
C5	2.2944	3.4388	1.3946	2.3374		1.5512	1.0928	1.0928	2.2105	2.2105
C6	2.2944	3.4388	2.3374	1.3946	1.5512		2.2105	2.2105	1.0928	1.0928
H7	3.0317	4.1116	2.0363	3.0895	1.0928	2.2105		1.7758	2.9695	2.3800
H8	3.0317	4.1116	2.0363	3.0895	1.0928	2.2105	1.7758		2.3800	2.9695
H9	3.0317	4.1116	3.0895	2.0363	2.2105	1.0928	2.9695	2.3800		1.7758
H10	3.0317	4.1116	3.0895	2.0363	2.2105	1.0928	2.3800	2.9695	1.7758

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	110.692	C1	O4	C6	110.692
O2	C1	O3	125.588	O2	C1	O4	125.588
O3	C1	O4	108.823	O3	C5	C6	104.896
O3	C5	H7	109.299	O3	C5	H8	109.299
O4	C6	C5	104.896	O4	C6	H9	109.299
O4	C6	H10	109.299	C5	C6	H9	112.282
C5	C6	H10	112.282	C6	C5	H7	112.282
C6	C5	H8	112.282	H7	C5	H8	108.677
H9	C6	H10	108.677

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.801
2	O	-0.426
3	O	-0.470
4	O	-0.470
5	C	-0.070
6	C	-0.070
7	H	0.176
8	H	0.176
9	H	0.176
10	H	0.176

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	-4.850	4.850
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.067	0.000	0.000
y	0.000	-36.259	0.000
z	0.000	0.000	-35.381

Traceless
	x	y	z
x	3.753	0.000	0.000
y	0.000	-2.535	0.000
z	0.000	0.000	-1.218

Polar
3z²-r²	-2.436
x²-y²	4.192
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	4.115	0.000	0.000
y	0.000	4.996	0.000
z	0.000	0.000	7.249

<r²> (average value of r²) Å²

<r²>	129.309
(<r²>)^1/2	11.371

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-342.071997
Energy at 298.15K	-342.078374
HF Energy	-341.770143
Nuclear repulsion energy	245.418072

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3163	3002	15.96
2	A	3087	2930	28.78
3	A	1944	1845	531.59
4	A	1583	1503	4.57
5	A	1431	1359	8.19
6	A	1280	1215	16.15
7	A	1218	1156	115.06
8	A	1172	1113	92.85
9	A	969	920	5.12
10	A	825	783	38.03
11	A	721	684	0.70
12	A	144	136	0.65
13	B	3173	3012	31.14
14	B	3091	2934	47.59
15	B	1575	1495	2.32
16	B	1430	1358	13.48
17	B	1289	1223	3.58
18	B	1181	1121	5.63
19	B	1047	994	286.23
20	B	915	869	13.66
21	B	759	720	24.55
22	B	689	654	1.35
23	B	502	477	0.08
24	B	152	144	1.79

Unscaled Zero Point Vibrational Energy (zpe) 16668.9 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 15822.1 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 B2PLYP/6-31G*

A	B	C
0.26307	0.12792	0.08985

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.863
O2	0.000	0.000	2.054
O3	0.000	1.134	0.045
O4	0.000	-1.134	0.045
C5	0.203	0.741	-1.281
C6	-0.203	-0.741	-1.281
H7	-0.413	1.356	-1.937
H8	1.257	0.874	-1.547
H9	0.413	-1.356	-1.937
H10	-1.257	-0.874	-1.547

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1907	1.3981	1.3981	2.2769	2.2769	3.1385	2.8554	3.1385	2.8554
O2	1.1907		2.3063	2.3063	3.4215	3.4215	4.2351	3.9128	4.2351	3.9128
O3	1.3981	2.3063		2.2684	1.3981	2.3053	2.0374	2.0457	3.2096	2.8549
O4	1.3981	2.3063	2.2684		2.3053	1.3981	3.2096	2.8549	2.0374	2.0457
C5	2.2769	3.4215	1.3981	2.3053		1.5359	1.0906	1.0955	2.2067	2.1936
C6	2.2769	3.4215	2.3053	1.3981	1.5359		2.2067	2.1936	1.0906	1.0955
H7	3.1385	4.2351	2.0374	3.2096	1.0906	2.2067		1.7816	2.8344	2.4161
H8	2.8554	3.9128	2.0457	2.8549	1.0955	2.1936	1.7816		2.4161	3.0628
H9	3.1385	4.2351	3.2096	2.0374	2.2067	1.0906	2.8344	2.4161		1.7816
H10	2.8554	3.9128	2.8549	2.0457	2.1936	1.0955	2.4161	3.0628	1.7816

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	109.035	C1	O4	C6	109.035
O2	C1	O3	125.782	O2	C1	O4	125.782
O3	C1	O4	108.436	O3	C5	C6	103.475
O3	C5	H7	109.280	O3	C5	H8	109.657
O4	C6	C5	103.475	O4	C6	H9	109.280
O4	C6	H10	109.657	C5	C6	H9	113.225
C5	C6	H10	111.857	C6	C5	H7	113.225
C6	C5	H8	111.857	H7	C5	H8	109.171
H9	C6	H10	109.171

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.806
2	O	-0.427
3	O	-0.471
4	O	-0.471
5	C	-0.072
6	C	-0.072
7	H	0.180
8	H	0.173
9	H	0.180
10	H	0.173

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	-4.786	4.786
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.123	0.236	0.000
y	0.236	-36.283	0.000
z	0.000	0.000	-35.203

Traceless
	x	y	z
x	3.620	0.236	0.000
y	0.236	-2.620	0.000
z	0.000	0.000	-1.000

Polar
3z²-r²	-2.000
x²-y²	4.160
xy	0.236
xz	0.000
yz	0.000

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

	x	y	z
x	4.192	0.127	0.000
y	0.127	4.943	0.000
z	0.000	0.000	7.220

<r²> (average value of r²) Å²

<r²>	128.148
(<r²>)^1/2	11.320

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

using model chemistry: B2PLYP/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: B2PLYP/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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