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 PBEPBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-342.076599
Energy at 298.15K
HF Energy	-342.076599
Nuclear repulsion energy	243.040435

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 PBEPBE/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2986	2968	65.54
2	A₁	1848	1837	575.32
3	A₁	1476	1467	0.41
4	A₁	1334	1326	0.01
5	A₁	1141	1134	200.89
6	A₁	933	927	9.75
7	A₁	791	786	38.34
8	A₁	694	690	0.39
9	A₂	3016	2998	0.00
10	A₂	1200	1193	0.00
11	A₂	1120	1113	0.00
12	A₂	167i	166i	0.00
13	B₁	3039	3020	38.76
14	B₁	1214	1206	1.40
15	B₁	832	827	0.19
16	B₁	715	710	14.38
17	B₁	146	145	1.44
18	B₂	2980	2961	22.87
19	B₂	1466	1457	4.20
20	B₂	1334	1326	10.58
21	B₂	1132	1125	1.11
22	B₂	983	977	276.42
23	B₂	717	712	5.21
24	B₂	478	475	0.40

Unscaled Zero Point Vibrational Energy (zpe) 15702.7 cm^-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 15606.9 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 PBEPBE/aug-cc-pVDZ

A	B	C
0.25752	0.12578	0.08736

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

Geometric Data calculated at PBEPBE/aug-cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.873
O2	0.000	0.000	2.072
O3	0.000	1.145	0.057
O4	0.000	-1.145	0.057
C5	0.000	0.777	-1.299
C6	0.000	-0.777	-1.299
H7	-0.900	1.198	-1.787
H8	0.900	1.198	-1.787
H9	0.900	-1.198	-1.787
H10	-0.900	-1.198	-1.787

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1988	1.4057	1.4057	2.3076	2.3076	3.0531	3.0531	3.0531	3.0531
O2	1.1988		2.3172	2.3172	3.4600	3.4600	4.1397	4.1397	4.1397	4.1397
O3	1.4057	2.3172		2.2893	1.4057	2.3525	2.0527	2.0527	3.1145	3.1145
O4	1.4057	2.3172	2.2893		2.3525	1.4057	3.1145	3.1145	2.0527	2.0527
C5	2.3076	3.4600	1.4057	2.3525		1.5543	1.1066	1.1066	2.2247	2.2247
C6	2.3076	3.4600	2.3525	1.4057	1.5543		2.2247	2.2247	1.1066	1.1066
H7	3.0531	4.1397	2.0527	3.1145	1.1066	2.2247		1.7996	2.9970	2.3966
H8	3.0531	4.1397	2.0527	3.1145	1.1066	2.2247	1.7996		2.3966	2.9970
H9	3.0531	4.1397	3.1145	2.0527	2.2247	1.1066	2.9970	2.3966		1.7996
H10	3.0531	4.1397	3.1145	2.0527	2.2247	1.1066	2.3966	2.9970	1.7996

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	110.327	C1	O4	C6	110.327
O2	C1	O3	125.482	O2	C1	O4	125.482
O3	C1	O4	109.036	O3	C5	C6	105.155
O3	C5	H7	109.002	O3	C5	H8	109.002
O4	C6	C5	105.155	O4	C6	H9	109.002
O4	C6	H10	109.002	C5	C6	H9	112.369
C5	C6	H10	112.369	C6	C5	H7	112.369
C6	C5	H8	112.369	H7	C5	H8	108.809
H9	C6	H10	108.809

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.806
2	O	-0.448
3	O	-0.490
4	O	-0.490
5	C	1.036
6	C	1.036
7	H	-0.362
8	H	-0.362
9	H	-0.362
10	H	-0.362

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	-4.803	4.803
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.705	0.000	0.000
y	0.000	-36.536	0.000
z	0.000	0.000	-36.689

Traceless
	x	y	z
x	3.908	0.000	0.000
y	0.000	-1.839	0.000
z	0.000	0.000	-2.069

Polar
3z²-r²	-4.138
x²-y²	3.831
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	5.418	0.000	0.000
y	0.000	6.909	0.000
z	0.000	0.000	9.149

<r²> (average value of r²) Å²

<r²>	131.260
(<r²>)^1/2	11.457

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBEPBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-342.077274
Energy at 298.15K	-342.083521
HF Energy	-342.077274
Nuclear repulsion energy	243.555479

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 PBEPBE/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3047	3028	17.89
2	A	2964	2946	37.60
3	A	1851	1840	561.51
4	A	1465	1456	0.56
5	A	1337	1329	1.95
6	A	1202	1195	14.68
7	A	1144	1137	118.15
8	A	1099	1092	65.77
9	A	935	929	4.57
10	A	785	780	41.20
11	A	692	688	0.60
12	A	133	132	0.36
13	B	3057	3039	22.44
14	B	2970	2952	45.11
15	B	1457	1448	5.60
16	B	1327	1319	8.69
17	B	1214	1206	3.87
18	B	1111	1104	2.61
19	B	977	971	244.68
20	B	858	853	20.30
21	B	723	718	14.76
22	B	663	659	1.95
23	B	478	475	0.61
24	B	153	152	1.25

Unscaled Zero Point Vibrational Energy (zpe) 15820.2 cm^-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 15723.7 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 PBEPBE/aug-cc-pVDZ

A	B	C
0.25890	0.12617	0.08850

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

Geometric Data calculated at PBEPBE/aug-cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.869
O2	0.000	0.000	2.067
O3	0.000	1.145	0.047
O4	0.000	-1.145	0.047
C5	0.193	0.746	-1.290
C6	-0.193	-0.746	-1.290
H7	-0.451	1.358	-1.946
H8	1.255	0.902	-1.570
H9	0.451	-1.358	-1.946
H10	-1.255	-0.902	-1.570

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1984	1.4092	1.4092	2.2924	2.2924	3.1577	2.8869	3.1577	2.8869
O2	1.1984		2.3219	2.3219	3.4447	3.4447	4.2607	3.9516	4.2607	3.9516
O3	1.4092	2.3219		2.2900	1.4092	2.3239	2.0546	2.0611	3.2316	2.8947
O4	1.4092	2.3219	2.2900		2.3239	1.4092	3.2316	2.8947	2.0546	2.0611
C5	2.2924	3.4447	1.4092	2.3239		1.5400	1.1041	1.1093	2.2188	2.2107
C6	2.2924	3.4447	2.3239	1.4092	1.5400		2.2188	2.2107	1.1041	1.1093
H7	3.1577	4.2607	2.0546	3.2316	1.1041	2.2188		1.8049	2.8624	2.4285
H8	2.8869	3.9516	2.0611	2.8947	1.1093	2.2107	1.8049		2.4285	3.0905
H9	3.1577	4.2607	3.2316	2.0546	2.2188	1.1041	2.8624	2.4285		1.8049
H10	2.8869	3.9516	2.8947	2.0611	2.2107	1.1093	2.4285	3.0905	1.8049

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	108.847	C1	O4	C6	108.847
O2	C1	O3	125.659	O2	C1	O4	125.659
O3	C1	O4	108.682	O3	C5	C6	103.903
O3	C5	H7	109.067	O3	C5	H8	109.262
O4	C6	C5	103.903	O4	C6	H9	109.067
O4	C6	H10	109.262	C5	C6	H9	113.066
C5	C6	H10	112.086	C6	C5	H7	113.066
C6	C5	H8	112.086	H7	C5	H8	109.262
H9	C6	H10	109.262

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.817
2	O	-0.458
3	O	-0.497
4	O	-0.497
5	C	1.045
6	C	1.045
7	H	-0.338
8	H	-0.390
9	H	-0.338
10	H	-0.390

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	-4.761	4.761
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.814	0.236	0.000
y	0.236	-36.564	0.000
z	0.000	0.000	-36.471

Traceless
	x	y	z
x	3.704	0.236	0.000
y	0.236	-1.922	0.000
z	0.000	0.000	-1.782

Polar
3z²-r²	-3.563
x²-y²	3.751
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	5.564	0.186	0.000
y	0.186	6.840	0.000
z	0.000	0.000	9.101

<r²> (average value of r²) Å²

<r²>	130.235
(<r²>)^1/2	11.412

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

using model chemistry: PBEPBE/aug-cc-pVDZ

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: PBEPBE/aug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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