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/cc-pVDZ

	hartrees
Energy at 0K	-342.046087
Energy at 298.15K
HF Energy	-342.046087
Nuclear repulsion energy	243.359763

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2972	2955	59.98
2	A₁	1889	1878	526.78
3	A₁	1467	1459	1.94
4	A₁	1329	1322	1.27
5	A₁	1153	1146	201.81
6	A₁	932	927	9.07
7	A₁	804	800	30.59
8	A₁	700	696	0.67
9	A₂	2999	2981	0.00
10	A₂	1192	1185	0.00
11	A₂	1114	1108	0.00
12	A₂	164i	163i	0.00
13	B₁	3021	3003	48.01
14	B₁	1209	1201	0.82
15	B₁	825	820	0.16
16	B₁	717	713	12.91
17	B₁	147	146	1.31
18	B₂	2965	2947	31.83
19	B₂	1455	1447	4.11
20	B₂	1342	1335	19.61
21	B₂	1140	1134	1.28
22	B₂	1003	997	274.32
23	B₂	727	723	3.86
24	B₂	486	483	0.16

Unscaled Zero Point Vibrational Energy (zpe) 15711.5 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 15620.4 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/cc-pVDZ

A	B	C
0.25767	0.12636	0.08766

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.870
O2	0.000	0.000	2.067
O3	0.000	1.144	0.059
O4	0.000	-1.144	0.059
C5	0.000	0.777	-1.295
C6	0.000	-0.777	-1.295
H7	-0.900	1.198	-1.791
H8	0.900	1.198	-1.791
H9	0.900	-1.198	-1.791
H10	-0.900	-1.198	-1.791

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1972	1.4024	1.4024	2.3003	2.3003	3.0539	3.0539	3.0539	3.0539
O2	1.1972		2.3114	2.3114	3.4508	3.4508	4.1389	4.1389	4.1389	4.1389
O3	1.4024	2.3114		2.2879	1.4024	2.3504	2.0577	2.0577	3.1172	3.1172
O4	1.4024	2.3114	2.2879		2.3504	1.4024	3.1172	3.1172	2.0577	2.0577
C5	2.3003	3.4508	1.4024	2.3504		1.5549	1.1102	1.1102	2.2269	2.2269
C6	2.3003	3.4508	2.3504	1.4024	1.5549		2.2269	2.2269	1.1102	1.1102
H7	3.0539	4.1389	2.0577	3.1172	1.1102	2.2269		1.7995	2.9968	2.3964
H8	3.0539	4.1389	2.0577	3.1172	1.1102	2.2269	1.7995		2.3964	2.9968
H9	3.0539	4.1389	3.1172	2.0577	2.2269	1.1102	2.9968	2.3964		1.7995
H10	3.0539	4.1389	3.1172	2.0577	2.2269	1.1102	2.3964	2.9968	1.7995

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	110.192	C1	O4	C6	110.192
O2	C1	O3	125.341	O2	C1	O4	125.341
O3	C1	O4	109.317	O3	C5	C6	105.150
O3	C5	H7	109.406	O3	C5	H8	109.406
O4	C6	C5	105.150	O4	C6	H9	109.406
O4	C6	H10	109.406	C5	C6	H9	112.269
C5	C6	H10	112.269	C6	C5	H7	112.269
C6	C5	H8	112.269	H7	C5	H8	108.269
H9	C6	H10	108.269

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.270
2	O	-0.178
3	O	-0.219
4	O	-0.219
5	C	0.078
6	C	0.078
7	H	0.048
8	H	0.048
9	H	0.048
10	H	0.048

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	-4.428	4.428
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.075	0.000	0.000
y	0.000	-35.720	0.000
z	0.000	0.000	-35.297

Traceless
	x	y	z
x	3.434	0.000	0.000
y	0.000	-2.034	0.000
z	0.000	0.000	-1.400

Polar
3z²-r²	-2.800
x²-y²	3.645
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	4.358	0.000	0.000
y	0.000	5.409	0.000
z	0.000	0.000	7.719

<r²> (average value of r²) Å²

<r²>	130.371
(<r²>)^1/2	11.418

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-342.046781
Energy at 298.15K	-342.053046
HF Energy	-342.046781
Nuclear repulsion energy	243.894004

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3034	3017	19.83
2	A	2947	2929	31.53
3	A	1891	1880	513.32
4	A	1454	1446	2.23
5	A	1337	1329	6.49
6	A	1199	1193	14.66
7	A	1151	1145	133.67
8	A	1100	1093	46.14
9	A	934	929	4.28
10	A	799	794	33.61
11	A	697	693	0.85
12	A	136	135	0.36
13	B	3043	3026	27.45
14	B	2952	2935	57.67
15	B	1447	1439	5.38
16	B	1337	1329	16.84
17	B	1211	1204	3.43
18	B	1117	1111	2.91
19	B	996	990	248.74
20	B	863	858	11.41
21	B	725	721	14.03
22	B	664	660	1.40
23	B	486	483	0.30
24	B	155	154	1.22

Unscaled Zero Point Vibrational Energy (zpe) 15837.0 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 15745.1 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 PBEPBE/cc-pVDZ

A	B	C
0.25909	0.12678	0.08883

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.865
O2	0.000	0.000	2.062
O3	0.000	1.144	0.049
O4	0.000	-1.144	0.049
C5	0.194	0.745	-1.285
C6	-0.194	-0.745	-1.285
H7	-0.444	1.359	-1.951
H8	1.260	0.897	-1.570
H9	0.444	-1.359	-1.951
H10	-1.260	-0.897	-1.570

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1969	1.4059	1.4059	2.2846	2.2846	3.1583	2.8852	3.1583	2.8852
O2	1.1969		2.3161	2.3161	3.4352	3.4352	4.2602	3.9482	4.2602	3.9482
O3	1.4059	2.3161		2.2886	1.4059	2.3212	2.0592	2.0661	3.2345	2.8941
O4	1.4059	2.3161	2.2886		2.3212	1.4059	3.2345	2.8941	2.0592	2.0661
C5	2.2846	3.4352	1.4059	2.3212		1.5402	1.1073	1.1134	2.2212	2.2118
C6	2.2846	3.4352	2.3212	1.4059	1.5402		2.2212	2.2118	1.1073	1.1134
H7	3.1583	4.2602	2.0592	3.2345	1.1073	2.2212		1.8053	2.8596	2.4295
H8	2.8852	3.9482	2.0661	2.8941	1.1134	2.2118	1.8053		2.4295	3.0930
H9	3.1583	4.2602	3.2345	2.0592	2.2212	1.1073	2.8596	2.4295		1.8053
H10	2.8852	3.9482	2.8941	2.0661	2.2118	1.1134	2.4295	3.0930	1.8053

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	108.677	C1	O4	C6	108.677
O2	C1	O3	125.518	O2	C1	O4	125.518
O3	C1	O4	108.964	O3	C5	C6	103.881
O3	C5	H7	109.467	O3	C5	H8	109.642
O4	C6	C5	103.881	O4	C6	H9	109.467
O4	C6	H10	109.642	C5	C6	H9	113.045
C5	C6	H10	111.917	C6	C5	H7	113.045
C6	C5	H8	111.917	H7	C5	H8	108.763
H9	C6	H10	108.763

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.268
2	O	-0.175
3	O	-0.221
4	O	-0.221
5	C	0.081
6	C	0.081
7	H	0.047
8	H	0.046
9	H	0.047
10	H	0.046

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	-4.381	4.381
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.164	0.133	0.000
y	0.133	-35.722	0.000
z	0.000	0.000	-35.119

Traceless
	x	y	z
x	3.256	0.133	0.000
y	0.133	-2.080	0.000
z	0.000	0.000	-1.177

Polar
3z²-r²	-2.353
x²-y²	3.557
xy	0.133
xz	0.000
yz	0.000

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

	x	y	z
x	4.468	0.181	0.000
y	0.181	5.350	0.000
z	0.000	0.000	7.681

<r²> (average value of r²) Å²

<r²>	129.313
(<r²>)^1/2	11.372

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

using model chemistry: PBEPBE/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/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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