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/6-311G**

	hartrees
Energy at 0K	-342.115180
Energy at 298.15K
HF Energy	-342.115180
Nuclear repulsion energy	243.761961

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2979	2952	60.67
2	A₁	1886	1869	547.07
3	A₁	1495	1482	0.96
4	A₁	1340	1327	0.23
5	A₁	1142	1132	206.11
6	A₁	922	914	7.85
7	A₁	796	789	33.64
8	A₁	700	693	0.69
9	A₂	3001	2974	0.00
10	A₂	1205	1194	0.00
11	A₂	1123	1113	0.00
12	A₂	171i	169i	0.00
13	B₁	3025	2997	49.89
14	B₁	1223	1212	0.89
15	B₁	832	824	0.23
16	B₁	721	714	15.66
17	B₁	145	143	1.72
18	B₂	2972	2945	30.45
19	B₂	1483	1469	3.76
20	B₂	1352	1339	10.74
21	B₂	1135	1125	0.15
22	B₂	981	972	299.75
23	B₂	721	715	6.28
24	B₂	489	484	0.47

Unscaled Zero Point Vibrational Energy (zpe) 15747.1 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 15603.8 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/6-311G**

A	B	C
0.25853	0.12666	0.08787

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

Geometric Data calculated at PBEPBE/6-311G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.872
O2	0.000	0.000	2.063
O3	0.000	1.142	0.059
O4	0.000	-1.142	0.059
C5	0.000	0.778	-1.295
C6	0.000	-0.778	-1.295
H7	-0.895	1.194	-1.784
H8	0.895	1.194	-1.784
H9	0.895	-1.194	-1.784
H10	-0.895	-1.194	-1.784

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1909	1.4021	1.4021	2.3030	2.3030	3.0470	3.0470	3.0470	3.0470
O2	1.1909		2.3069	2.3069	3.4475	3.4475	4.1267	4.1267	4.1267	4.1267
O3	1.4021	2.3069		2.2837	1.4021	2.3492	2.0494	2.0494	3.1070	3.1070
O4	1.4021	2.3069	2.2837		2.3492	1.4021	3.1070	3.1070	2.0494	2.0494
C5	2.3030	3.4475	1.4021	2.3492		1.5557	1.1014	1.1014	2.2200	2.2200
C6	2.3030	3.4475	2.3492	1.4021	1.5557		2.2200	2.2200	1.1014	1.1014
H7	3.0470	4.1267	2.0494	3.1070	1.1014	2.2200		1.7898	2.9843	2.3880
H8	3.0470	4.1267	2.0494	3.1070	1.1014	2.2200	1.7898		2.3880	2.9843
H9	3.0470	4.1267	3.1070	2.0494	2.2200	1.1014	2.9843	2.3880		1.7898
H10	3.0470	4.1267	3.1070	2.0494	2.2200	1.1014	2.3880	2.9843	1.7898

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	110.427	C1	O4	C6	110.427
O2	C1	O3	125.473	O2	C1	O4	125.473
O3	C1	O4	109.055	O3	C5	C6	105.046
O3	C5	H7	109.308	O3	C5	H8	109.308
O4	C6	C5	105.046	O4	C6	H9	109.308
O4	C6	H10	109.308	C5	C6	H9	112.199
C5	C6	H10	112.199	C6	C5	H7	112.199
C6	C5	H8	112.199	H7	C5	H8	108.682
H9	C6	H10	108.682

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.422
2	O	-0.272
3	O	-0.270
4	O	-0.270
5	C	-0.086
6	C	-0.086
7	H	0.140
8	H	0.140
9	H	0.140
10	H	0.140

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	-4.673	4.673
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.209	0.000	0.000
y	0.000	-36.306	0.000
z	0.000	0.000	-35.566

Traceless
	x	y	z
x	3.726	0.000	0.000
y	0.000	-2.418	0.000
z	0.000	0.000	-1.308

Polar
3z²-r²	-2.616
x²-y²	4.097
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	4.456	0.000	0.000
y	0.000	5.545	0.000
z	0.000	0.000	7.853

<r²> (average value of r²) Å²

<r²>	130.241
(<r²>)^1/2	11.412

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBEPBE/6-311G**

	hartrees
Energy at 0K	-342.116051
Energy at 298.15K	-342.122332
HF Energy	-342.116051
Nuclear repulsion energy	244.372546

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3036	3008	21.11
2	A	2951	2924	29.98
3	A	1888	1871	531.36
4	A	1481	1468	1.21
5	A	1347	1335	4.22
6	A	1212	1201	14.38
7	A	1148	1138	105.30
8	A	1102	1092	79.15
9	A	927	919	3.30
10	A	790	783	36.99
11	A	697	691	0.94
12	A	148	146	0.54
13	B	3045	3017	27.65
14	B	2959	2932	57.91
15	B	1474	1461	5.54
16	B	1346	1334	9.06
17	B	1225	1214	3.97
18	B	1112	1102	3.71
19	B	978	969	252.70
20	B	863	855	28.05
21	B	731	724	16.83
22	B	658	652	2.25
23	B	489	484	0.68
24	B	153	151	1.56

Unscaled Zero Point Vibrational Energy (zpe) 15878.9 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 15734.4 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/6-311G**

A	B	C
0.26017	0.12714	0.08919

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

Geometric Data calculated at PBEPBE/6-311G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.867
O2	0.000	0.000	2.058
O3	0.000	1.142	0.047
O4	0.000	-1.142	0.047
C5	0.204	0.742	-1.285
C6	-0.204	-0.742	-1.285
H7	-0.415	1.360	-1.950
H8	1.268	0.875	-1.552
H9	0.415	-1.360	-1.950
H10	-1.268	-0.875	-1.552

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1907	1.4058	1.4058	2.2852	2.2852	3.1555	2.8674	3.1555	2.8674
O2	1.1907		2.3122	2.3122	3.4299	3.4299	4.2525	3.9242	4.2525	3.9242
O3	1.4058	2.3122		2.2842	1.4058	2.3164	2.0516	2.0579	3.2282	2.8691
O4	1.4058	2.3122	2.2842		2.3164	1.4058	3.2282	2.8691	2.0516	2.0579
C5	2.2852	3.4299	1.4058	2.3164		1.5389	1.0988	1.1046	2.2145	2.2027
C6	2.2852	3.4299	2.3164	1.4058	1.5389		2.2145	2.2027	1.0988	1.1046
H7	3.1555	4.2525	2.0516	3.2282	1.0988	2.2145		1.7957	2.8432	2.4250
H8	2.8674	3.9242	2.0579	2.8691	1.1046	2.2027	1.7957		2.4250	3.0808
H9	3.1555	4.2525	3.2282	2.0516	2.2145	1.0988	2.8432	2.4250		1.7957
H10	2.8674	3.9242	2.8691	2.0579	2.2027	1.1046	2.4250	3.0808	1.7957

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	108.735	C1	O4	C6	108.735
O2	C1	O3	125.667	O2	C1	O4	125.667
O3	C1	O4	108.665	O3	C5	C6	103.649
O3	C5	H7	109.381	O3	C5	H8	109.533
O4	C6	C5	103.649	O4	C6	H9	109.381
O4	C6	H10	109.533	C5	C6	H9	113.130
C5	C6	H10	111.814	C6	C5	H7	113.130
C6	C5	H8	111.814	H7	C5	H8	109.166
H9	C6	H10	109.166

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.423
2	O	-0.268
3	O	-0.270
4	O	-0.270
5	C	-0.087
6	C	-0.087
7	H	0.140
8	H	0.139
9	H	0.140
10	H	0.139

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	-4.610	4.610
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.312	0.181	0.000
y	0.181	-36.308	0.000
z	0.000	0.000	-35.366

Traceless
	x	y	z
x	3.525	0.181	0.000
y	0.181	-2.470	0.000
z	0.000	0.000	-1.056

Polar
3z²-r²	-2.111
x²-y²	3.997
xy	0.181
xz	0.000
yz	0.000

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

	x	y	z
x	4.582	0.183	0.000
y	0.183	5.492	0.000
z	0.000	0.000	7.810

<r²> (average value of r²) Å²

<r²>	129.060
(<r²>)^1/2	11.360

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

using model chemistry: PBEPBE/6-311G**

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/6-311G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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