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 PBE1PBE/6-31+G**

	hartrees
Energy at 0K	-342.044853
Energy at 298.15K
HF Energy	-342.044853
Nuclear repulsion energy	246.046088

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 PBE1PBE/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3087	2949	57.27
2	A₁	1958	1871	679.88
3	A₁	1554	1485	1.60
4	A₁	1405	1343	0.39
5	A₁	1243	1187	252.30
6	A₁	967	924	9.09
7	A₁	855	817	36.42
8	A₁	730	697	0.81
9	A₂	3119	2980	0.00
10	A₂	1256	1200	0.00
11	A₂	1172	1120	0.00
12	A₂	182i	174i	0.00
13	B₁	3141	3000	34.79
14	B₁	1273	1216	2.02
15	B₁	865	826	0.43
16	B₁	764	730	24.36
17	B₁	140	133	2.04
18	B₂	3081	2943	22.04
19	B₂	1541	1472	6.10
20	B₂	1416	1353	16.07
21	B₂	1228	1173	8.68
22	B₂	1069	1021	331.02
23	B₂	759	725	1.47
24	B₂	508	485	0.03

Unscaled Zero Point Vibrational Energy (zpe) 16473.2 cm^-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 15736.8 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 PBE1PBE/6-31+G**

A	B	C
0.26418	0.12874	0.08949

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

Geometric Data calculated at PBE1PBE/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.863
O2	0.000	0.000	2.049
O3	0.000	1.126	0.056
O4	0.000	-1.126	0.056
C5	0.000	0.773	-1.283
C6	0.000	-0.773	-1.283
H7	-0.889	1.189	-1.768
H8	0.889	1.189	-1.768
H9	0.889	-1.189	-1.768
H10	-0.889	-1.189	-1.768

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1864	1.3851	1.3851	2.2809	2.2809	3.0206	3.0206	3.0206	3.0206
O2	1.1864		2.2890	2.2890	3.4208	3.4208	4.0956	4.0956	4.0956	4.0956
O3	1.3851	2.2890		2.2524	1.3851	2.3243	2.0305	2.0305	3.0785	3.0785
O4	1.3851	2.2890	2.2524		2.3243	1.3851	3.0785	3.0785	2.0305	2.0305
C5	2.2809	3.4208	1.3851	2.3243		1.5468	1.0946	1.0946	2.2080	2.2080
C6	2.2809	3.4208	2.3243	1.3851	1.5468		2.2080	2.2080	1.0946	1.0946
H7	3.0206	4.0956	2.0305	3.0785	1.0946	2.2080		1.7784	2.9688	2.3771
H8	3.0206	4.0956	2.0305	3.0785	1.0946	2.2080	1.7784		2.3771	2.9688
H9	3.0206	4.0956	3.0785	2.0305	2.2080	1.0946	2.9688	2.3771		1.7784
H10	3.0206	4.0956	3.0785	2.0305	2.2080	1.0946	2.3771	2.9688	1.7784

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	110.848	C1	O4	C6	110.848
O2	C1	O3	125.604	O2	C1	O4	125.604
O3	C1	O4	108.793	O3	C5	C6	104.755
O3	C5	H7	109.378	O3	C5	H8	109.378
O4	C6	C5	104.755	O4	C6	H9	109.378
O4	C6	H10	109.378	C5	C6	H9	112.288
C5	C6	H10	112.288	C6	C5	H7	112.288
C6	C5	H8	112.288	H7	C5	H8	108.652
H9	C6	H10	108.652

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.695
2	O	-0.460
3	O	-0.350
4	O	-0.350
5	C	-0.120
6	C	-0.120
7	H	0.176
8	H	0.176
9	H	0.176
10	H	0.176

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	-5.162	5.162
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.321	0.000	0.000
y	0.000	-36.678	0.000
z	0.000	0.000	-36.302

Traceless
	x	y	z
x	4.168	0.000	0.000
y	0.000	-2.366	0.000
z	0.000	0.000	-1.802

Polar
3z²-r²	-3.604
x²-y²	4.356
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	4.751	0.000	0.000
y	0.000	5.846	0.000
z	0.000	0.000	7.998

<r²> (average value of r²) Å²

<r²>	128.576
(<r²>)^1/2	11.339

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBE1PBE/6-31+G**

	hartrees
Energy at 0K	-342.045653
Energy at 298.15K	-342.052055
HF Energy	-342.045653
Nuclear repulsion energy	246.619499

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 PBE1PBE/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3147	3006	16.22
2	A	3065	2928	31.36
3	A	1962	1874	660.83
4	A	1541	1472	1.88
5	A	1410	1347	5.18
6	A	1263	1207	35.66
7	A	1236	1180	179.82
8	A	1160	1108	28.49
9	A	969	926	3.29
10	A	850	812	39.99
11	A	727	694	1.03
12	A	137	131	0.59
13	B	3156	3015	19.92
14	B	3070	2933	41.97
15	B	1532	1464	7.60
16	B	1408	1345	13.97
17	B	1277	1220	5.52
18	B	1201	1147	6.54
19	B	1062	1015	307.01
20	B	908	867	7.62
21	B	774	740	24.76
22	B	693	662	0.94
23	B	508	485	0.10
24	B	149	143	1.77

Unscaled Zero Point Vibrational Energy (zpe) 16602.3 cm^-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 15860.2 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 PBE1PBE/6-31+G**

A	B	C
0.26565	0.12923	0.09073

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

Geometric Data calculated at PBE1PBE/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.858
O2	0.000	0.000	2.044
O3	0.000	1.127	0.046
O4	0.000	-1.127	0.046
C5	0.195	0.741	-1.273
C6	-0.195	-0.741	-1.273
H7	-0.434	1.350	-1.927
H8	1.247	0.889	-1.549
H9	0.434	-1.350	-1.927
H10	-1.247	-0.889	-1.549

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1860	1.3884	1.3884	2.2646	2.2646	3.1247	2.8521	3.1247	2.8521
O2	1.1860		2.2933	2.2933	3.4043	3.4043	4.2161	3.9049	4.2161	3.9049
O3	1.3884	2.2933		2.2530	1.3884	2.2949	2.0326	2.0381	3.1957	2.8564
O4	1.3884	2.2933	2.2530		2.2949	1.3884	3.1957	2.8564	2.0326	2.0381
C5	2.2646	3.4043	1.3884	2.2949		1.5322	1.0923	1.0975	2.2033	2.1932
C6	2.2646	3.4043	2.2949	1.3884	1.5322		2.2033	2.1932	1.0923	1.0975
H7	3.1247	4.2161	2.0326	3.1957	1.0923	2.2033		1.7836	2.8352	2.4112
H8	2.8521	3.9049	2.0381	2.8564	1.0975	2.1932	1.7836		2.4112	3.0625
H9	3.1247	4.2161	3.1957	2.0326	2.2033	1.0923	2.8352	2.4112		1.7836
H10	2.8521	3.9049	2.8564	2.0381	2.1932	1.0975	2.4112	3.0625	1.7836

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	109.281	C1	O4	C6	109.281
O2	C1	O3	125.770	O2	C1	O4	125.770
O3	C1	O4	108.461	O3	C5	C6	103.468
O3	C5	H7	109.464	O3	C5	H8	109.594
O4	C6	C5	103.468	O4	C6	H9	109.464
O4	C6	H10	109.594	C5	C6	H9	113.108
C5	C6	H10	111.965	C6	C5	H7	113.108
C6	C5	H8	111.965	H7	C5	H8	109.077
H9	C6	H10	109.077

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.707
2	O	-0.469
3	O	-0.349
4	O	-0.349
5	C	-0.126
6	C	-0.126
7	H	0.179
8	H	0.177
9	H	0.179
10	H	0.177

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	-5.105	5.105
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.410	0.294	0.000
y	0.294	-36.700	0.000
z	0.000	0.000	-36.080

Traceless
	x	y	z
x	3.981	0.294	0.000
y	0.294	-2.455	0.000
z	0.000	0.000	-1.525

Polar
3z²-r²	-3.051
x²-y²	4.291
xy	0.294
xz	0.000
yz	0.000

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

	x	y	z
x	4.879	0.148	0.000
y	0.148	5.819	0.000
z	0.000	0.000	7.979

<r²> (average value of r²) Å²

<r²>	127.496
(<r²>)^1/2	11.291

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

using model chemistry: PBE1PBE/6-31+G**

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: PBE1PBE/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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