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 HF/6-31G(2df,p)

	hartrees
Energy at 0K	-340.565291
Energy at 298.15K
HF Energy	-340.565291
Nuclear repulsion energy	249.490218

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 HF/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3210	2906	65.98
2	A₁	2114	1914	792.19
3	A₁	1683	1524	6.46
4	A₁	1541	1395	3.94
5	A₁	1362	1233	307.08
6	A₁	1019	923	14.65
7	A₁	930	842	31.30
8	A₁	792	718	1.74
9	A₂	3229	2924	0.00
10	A₂	1367	1238	0.00
11	A₂	1281	1160	0.00
12	A₂	173i	157i	0.00
13	B₁	3255	2948	66.68
14	B₁	1383	1252	3.63
15	B₁	923	836	6.29
16	B₁	885	801	40.31
17	B₁	134	122	1.23
18	B₂	3198	2896	36.82
19	B₂	1672	1514	4.11
20	B₂	1554	1407	30.21
21	B₂	1334	1208	6.64
22	B₂	1182	1071	319.20
23	B₂	828	750	0.03
24	B₂	561	508	0.54

Unscaled Zero Point Vibrational Energy (zpe) 17631.8 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 15965.6 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 HF/6-31G(2df,p)

A	B	C
0.27051	0.13264	0.09203

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

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.855
O2	0.000	0.000	2.015
O3	0.000	1.108	0.058
O4	0.000	-1.108	0.058
C5	0.000	0.772	-1.265
C6	0.000	-0.772	-1.265
H7	-0.879	1.182	-1.749
H8	0.879	1.182	-1.749
H9	0.879	-1.182	-1.749
H10	-0.879	-1.182	-1.749

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1594	1.3648	1.3648	2.2564	2.2564	2.9915	2.9915	2.9915	2.9915
O2	1.1594		2.2484	2.2484	3.3692	3.3692	4.0411	4.0411	4.0411	4.0411
O3	1.3648	2.2484		2.2156	1.3648	2.2989	2.0104	2.0104	3.0461	3.0461
O4	1.3648	2.2484	2.2156		2.2989	1.3648	3.0461	3.0461	2.0104	2.0104
C5	2.2564	3.3692	1.3648	2.2989		1.5446	1.0835	1.0835	2.1966	2.1966
C6	2.2564	3.3692	2.2989	1.3648	1.5446		2.1966	2.1966	1.0835	1.0835
H7	2.9915	4.0411	2.0104	3.0461	1.0835	2.1966		1.7577	2.9455	2.3636
H8	2.9915	4.0411	2.0104	3.0461	1.0835	2.1966	1.7577		2.3636	2.9455
H9	2.9915	4.0411	3.0461	2.0104	2.1966	1.0835	2.9455	2.3636		1.7577
H10	2.9915	4.0411	3.0461	2.0104	2.1966	1.0835	2.3636	2.9455	1.7577

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	111.510	C1	O4	C6	111.510
O2	C1	O3	125.739	O2	C1	O4	125.739
O3	C1	O4	108.522	O3	C5	C6	104.229
O3	C5	H7	109.867	O3	C5	H8	109.867
O4	C6	C5	104.229	O4	C6	H9	109.867
O4	C6	H10	109.867	C5	C6	H9	112.203
C5	C6	H10	112.203	C6	C5	H7	112.203
C6	C5	H8	112.203	H7	C5	H8	108.410
H9	C6	H10	108.410

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.768
2	O	-0.434
3	O	-0.409
4	O	-0.409
5	C	-0.057
6	C	-0.057
7	H	0.149
8	H	0.149
9	H	0.149
10	H	0.149

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	-4.979	4.979
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.720	0.000	0.000
y	0.000	-35.952	0.000
z	0.000	0.000	-36.070

Traceless
	x	y	z
x	4.291	0.000	0.000
y	0.000	-2.057	0.000
z	0.000	0.000	-2.234

Polar
3z²-r²	-4.468
x²-y²	4.232
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	4.313	0.000	0.000
y	0.000	4.953	0.000
z	0.000	0.000	6.650

<r²> (average value of r²) Å²

<r²>	125.408
(<r²>)^1/2	11.199

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HF/6-31G(2df,p)

	hartrees
Energy at 0K	-340.565510
Energy at 298.15K
HF Energy	-340.565510
Nuclear repulsion energy	249.789556

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 HF/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3248	2941	23.71
2	A	3193	2891	37.34
3	A	2116	1916	783.06
4	A	1677	1519	6.73
5	A	1543	1397	7.83
6	A	1370	1241	47.26
7	A	1356	1228	234.72
8	A	1274	1153	18.00
9	A	1018	922	9.03
10	A	929	842	34.35
11	A	791	716	1.89
12	A	41i	37i	0.24
13	B	3263	2955	51.97
14	B	3192	2890	52.28
15	B	1667	1510	4.61
16	B	1549	1403	28.61
17	B	1386	1255	6.52
18	B	1320	1196	7.06
19	B	1179	1068	311.09
20	B	959	869	4.36
21	B	889	805	43.20
22	B	779	705	0.58
23	B	561	508	0.47
24	B	140	127	1.16

Unscaled Zero Point Vibrational Energy (zpe) 17678.8 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 16008.2 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 HF/6-31G(2df,p)

A	B	C
0.27135	0.13288	0.09269

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

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.853
O2	0.000	0.000	2.012
O3	0.000	1.108	0.053
O4	0.000	-1.108	0.053
C5	0.141	0.756	-1.260
C6	-0.141	-0.756	-1.260
H7	-0.560	1.312	-1.868
H8	1.147	0.980	-1.599
H9	0.560	-1.312	-1.868
H10	-1.147	-0.980	-1.599

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1592	1.3663	1.3663	2.2482	2.2482	3.0719	2.8786	3.0719	2.8786
O2	1.1592		2.2506	2.2506	3.3610	3.3610	4.1337	3.9133	4.1337	3.9133
O3	1.3663	2.2506		2.2153	1.3663	2.2837	2.0110	2.0151	3.1396	2.8986
O4	1.3663	2.2506	2.2153		2.2837	1.3663	3.1396	2.8986	2.0110	2.0151
C5	2.2482	3.3610	1.3663	2.2837		1.5376	1.0819	1.0855	2.1957	2.1879
C6	2.2482	3.3610	2.2837	1.3663	1.5376		2.1957	2.1879	1.0819	1.0855
H7	3.0719	4.1337	2.0110	3.1396	1.0819	2.1957		1.7605	2.8533	2.3810
H8	2.8786	3.9133	2.0151	2.8986	1.0855	2.1879	1.7605		2.3810	3.0177
H9	3.0719	4.1337	3.1396	2.0110	2.1957	1.0819	2.8533	2.3810		1.7605
H10	2.8786	3.9133	2.8986	2.0151	2.1879	1.0855	2.3810	3.0177	1.7605

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	110.715	C1	O4	C6	110.715
O2	C1	O3	125.836	O2	C1	O4	125.836
O3	C1	O4	108.328	O3	C5	C6	103.550
O3	C5	H7	109.914	O3	C5	H8	110.022
O4	C6	C5	103.550	O4	C6	H9	109.914
O4	C6	H10	110.022	C5	C6	H9	112.747
C5	C6	H10	111.885	C6	C5	H7	112.747
C6	C5	H8	111.885	H7	C5	H8	108.634
H9	C6	H10	108.634

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.766
2	O	-0.434
3	O	-0.409
4	O	-0.409
5	C	-0.056
6	C	-0.056
7	H	0.154
8	H	0.145
9	H	0.154
10	H	0.145

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	-4.957	4.957
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.757	0.153	0.000
y	0.153	-35.957	0.000
z	0.000	0.000	-35.968

Traceless
	x	y	z
x	4.205	0.153	0.000
y	0.153	-2.095	0.000
z	0.000	0.000	-2.110

Polar
3z²-r²	-4.221
x²-y²	4.200
xy	0.153
xz	0.000
yz	0.000

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

	x	y	z
x	4.346	0.093	0.000
y	0.093	4.922	0.000
z	0.000	0.000	6.644

<r²> (average value of r²) Å²

<r²>	124.862
(<r²>)^1/2	11.174

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

using model chemistry: HF/6-31G(2df,p)

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: HF/6-31G(2df,p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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