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/cc-pVTZ

	hartrees
Energy at 0K	-342.394913
Energy at 298.15K
HF Energy	-342.394913
Nuclear repulsion energy	246.316867

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3054	2936	61.10
2	A₁	1940	1865	624.90
3	A₁	1546	1487	1.35
4	A₁	1394	1340	0.07
5	A₁	1213	1166	238.83
6	A₁	957	920	8.87
7	A₁	841	809	36.32
8	A₁	728	700	0.93
9	A₂	3076	2958	0.00
10	A₂	1257	1208	0.00
11	A₂	1168	1123	0.00
12	A₂	160i	154i	0.00
13	B₁	3099	2980	41.32
14	B₁	1270	1221	1.80
15	B₁	860	827	0.38
16	B₁	770	740	20.79
17	B₁	147	141	1.32
18	B₂	3047	2930	24.98
19	B₂	1534	1475	5.24
20	B₂	1412	1357	13.78
21	B₂	1200	1154	2.33
22	B₂	1047	1006	301.67
23	B₂	753	724	2.21
24	B₂	510	490	0.10

Unscaled Zero Point Vibrational Energy (zpe) 16330.3 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 15703.2 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/cc-pVTZ

A	B	C
0.26445	0.12914	0.08969

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

Geometric Data calculated at B3PW91/cc-pVTZ

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	2.044
O3	0.000	1.127	0.058
O4	0.000	-1.127	0.058
C5	0.000	0.772	-1.282
C6	0.000	-0.772	-1.282
H7	-0.886	1.185	-1.769
H8	0.886	1.185	-1.769
H9	0.886	-1.185	-1.769
H10	-0.886	-1.185	-1.769

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1797	1.3856	1.3856	2.2807	2.2807	3.0199	3.0199	3.0199	3.0199
O2	1.1797		2.2836	2.2836	3.4142	3.4142	4.0894	4.0894	4.0894	4.0894
O3	1.3856	2.2836		2.2535	1.3856	2.3239	2.0307	2.0307	3.0761	3.0761
O4	1.3856	2.2836	2.2535		2.3239	1.3856	3.0761	3.0761	2.0307	2.0307
C5	2.2807	3.4142	1.3856	2.3239		1.5445	1.0918	1.0918	2.2025	2.2025
C6	2.2807	3.4142	2.3239	1.3856	1.5445		2.2025	2.2025	1.0918	1.0918
H7	3.0199	4.0894	2.0307	3.0761	1.0918	2.2025		1.7721	2.9586	2.3692
H8	3.0199	4.0894	2.0307	3.0761	1.0918	2.2025	1.7721		2.3692	2.9586
H9	3.0199	4.0894	3.0761	2.0307	2.2025	1.0918	2.9586	2.3692		1.7721
H10	3.0199	4.0894	3.0761	2.0307	2.2025	1.0918	2.3692	2.9586	1.7721

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	110.771	C1	O4	C6	110.771
O2	C1	O3	125.595	O2	C1	O4	125.595
O3	C1	O4	108.811	O3	C5	C6	104.823
O3	C5	H7	109.534	O3	C5	H8	109.534
O4	C6	C5	104.823	O4	C6	H9	109.534
O4	C6	H10	109.534	C5	C6	H9	112.191
C5	C6	H10	112.191	C6	C5	H7	112.191
C6	C5	H8	112.191	H7	C5	H8	108.491
H9	C6	H10	108.491

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.332
2	O	-0.251
3	O	-0.212
4	O	-0.212
5	C	0.025
6	C	0.025
7	H	0.074
8	H	0.074
9	H	0.074
10	H	0.074

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	-4.764	4.764
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.937	0.000	0.000
y	0.000	-35.829	0.000
z	0.000	0.000	-35.849

Traceless
	x	y	z
x	3.902	0.000	0.000
y	0.000	-1.936	0.000
z	0.000	0.000	-1.966

Polar
3z²-r²	-3.932
x²-y²	3.892
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	4.696	0.000	0.000
y	0.000	5.819	0.000
z	0.000	0.000	7.889

<r²> (average value of r²) Å²

<r²>	127.978
(<r²>)^1/2	11.313

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3PW91/cc-pVTZ

	hartrees
Energy at 0K	-342.395288
Energy at 298.15K	-342.401624
HF Energy	-342.395288
Nuclear repulsion energy	246.722458

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3101	2982	19.48
2	A	3032	2916	34.26
3	A	1942	1868	613.47
4	A	1536	1477	1.58
5	A	1397	1343	2.18
6	A	1260	1211	18.77
7	A	1211	1164	176.24
8	A	1155	1111	39.21
9	A	958	921	4.48
10	A	837	805	39.16
11	A	726	699	1.11
12	A	94	90	0.25
13	B	3113	2993	26.37
14	B	3037	2921	43.64
15	B	1527	1468	6.12
16	B	1405	1351	12.17
17	B	1271	1223	4.14
18	B	1182	1137	2.87
19	B	1041	1001	284.99
20	B	892	858	7.67
21	B	775	745	21.09
22	B	700	673	0.95
23	B	510	490	0.18
24	B	151	145	1.21

Unscaled Zero Point Vibrational Energy (zpe) 16426.3 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 15795.5 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/cc-pVTZ

A	B	C
0.26561	0.12944	0.09058

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

Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.861
O2	0.000	0.000	2.040
O3	0.000	1.127	0.050
O4	0.000	-1.127	0.050
C5	0.167	0.748	-1.275
C6	-0.167	-0.748	-1.275
H7	-0.503	1.330	-1.908
H8	1.199	0.938	-1.586
H9	0.503	-1.330	-1.908
H10	-1.199	-0.938	-1.586

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1794	1.3881	1.3881	2.2693	2.2693	3.1128	2.8812	3.1128	2.8812
O2	1.1794		2.2870	2.2870	3.4028	3.4028	4.1967	3.9323	4.1967	3.9323
O3	1.3881	2.2870		2.2536	1.3881	2.3022	2.0322	2.0368	3.1816	2.8938
O4	1.3881	2.2870	2.2536		2.3022	1.3881	3.1816	2.8938	2.0322	2.0368
C5	2.2693	3.4028	1.3881	2.3022		1.5335	1.0897	1.0943	2.1983	2.1917
C6	2.2693	3.4028	2.3022	1.3881	1.5335		2.1983	2.1917	1.0897	1.0943
H7	3.1128	4.1967	2.0322	3.1816	1.0897	2.1983		1.7760	2.8432	2.3934
H8	2.8812	3.9323	2.0368	2.8938	1.0943	2.1917	1.7760		2.3934	3.0439
H9	3.1128	4.1967	3.1816	2.0322	2.1983	1.0897	2.8432	2.3934		1.7760
H10	2.8812	3.9323	2.8938	2.0368	2.1917	1.0943	2.3934	3.0439	1.7760

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	109.651	C1	O4	C6	109.651
O2	C1	O3	125.735	O2	C1	O4	125.735
O3	C1	O4	108.529	O3	C5	C6	103.883
O3	C5	H7	109.611	O3	C5	H8	109.697
O4	C6	C5	103.883	O4	C6	H9	109.611
O4	C6	H10	109.697	C5	C6	H9	112.767
C5	C6	H10	111.948	C6	C5	H7	112.767
C6	C5	H8	111.948	H7	C5	H8	108.818
H9	C6	H10	108.818

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.334
2	O	-0.251
3	O	-0.216
4	O	-0.216
5	C	0.024
6	C	0.024
7	H	0.079
8	H	0.071
9	H	0.079
10	H	0.071

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	-4.735	4.735
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.007	0.165	0.000
y	0.165	-35.844	0.000
z	0.000	0.000	-35.690

Traceless
	x	y	z
x	3.760	0.165	0.000
y	0.165	-1.995	0.000
z	0.000	0.000	-1.765

Polar
3z²-r²	-3.530
x²-y²	3.837
xy	0.165
xz	0.000
yz	0.000

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

	x	y	z
x	4.772	0.153	0.000
y	0.153	5.768	0.000
z	0.000	0.000	7.861

<r²> (average value of r²) Å²

<r²>	127.208
(<r²>)^1/2	11.279

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

using model chemistry: B3PW91/cc-pVTZ

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/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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