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/6-31G**

	hartrees
Energy at 0K	-342.027858
Energy at 298.15K
HF Energy	-342.027858
Nuclear repulsion energy	243.324873

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2987	2946	57.35
2	A₁	1898	1872	502.58
3	A₁	1508	1487	3.00
4	A₁	1350	1331	1.21
5	A₁	1155	1139	201.96
6	A₁	927	914	7.00
7	A₁	805	794	29.43
8	A₁	700	690	0.68
9	A₂	3015	2973	0.00
10	A₂	1208	1191	0.00
11	A₂	1130	1115	0.00
12	A₂	167i	165i	0.00
13	B₁	3036	2995	47.77
14	B₁	1225	1208	0.41
15	B₁	839	827	0.27
16	B₁	710	701	15.23
17	B₁	148	146	1.58
18	B₂	2981	2941	29.36
19	B₂	1495	1475	2.11
20	B₂	1360	1342	14.64
21	B₂	1146	1130	3.02
22	B₂	1005	991	288.64
23	B₂	724	715	2.99
24	B₂	484	477	0.14

Unscaled Zero Point Vibrational Energy (zpe) 15833.3 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 15616.4 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/6-31G**

A	B	C
0.25790	0.12612	0.08754

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

Geometric Data calculated at PBEPBE/6-31G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.871
O2	0.000	0.000	2.070
O3	0.000	1.143	0.058
O4	0.000	-1.143	0.058
C5	0.000	0.779	-1.297
C6	0.000	-0.779	-1.297
H7	-0.895	1.196	-1.789
H8	0.895	1.196	-1.789
H9	0.895	-1.196	-1.789
H10	-0.895	-1.196	-1.789

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1989	1.4027	1.4027	2.3034	2.3034	3.0511	3.0511	3.0511	3.0511
O2	1.1989		2.3140	2.3140	3.4555	3.4555	4.1383	4.1383	4.1383	4.1383
O3	1.4027	2.3140		2.2862	1.4027	2.3515	2.0534	2.0534	3.1123	3.1123
O4	1.4027	2.3140	2.2862		2.3515	1.4027	3.1123	3.1123	2.0534	2.0534
C5	2.3034	3.4555	1.4027	2.3515		1.5580	1.1037	1.1037	2.2239	2.2239
C6	2.3034	3.4555	2.3515	1.4027	1.5580		2.2239	2.2239	1.1037	1.1037
H7	3.0511	4.1383	2.0534	3.1123	1.1037	2.2239		1.7904	2.9884	2.3927
H8	3.0511	4.1383	2.0534	3.1123	1.1037	2.2239	1.7904		2.3927	2.9884
H9	3.0511	4.1383	3.1123	2.0534	2.2239	1.1037	2.9884	2.3927		1.7904
H10	3.0511	4.1383	3.1123	2.0534	2.2239	1.1037	2.3927	2.9884	1.7904

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	110.378	C1	O4	C6	110.378
O2	C1	O3	125.422	O2	C1	O4	125.422
O3	C1	O4	109.156	O3	C5	C6	105.044
O3	C5	H7	109.440	O3	C5	H8	109.440
O4	C6	C5	105.044	O4	C6	H9	109.440
O4	C6	H10	109.440	C5	C6	H9	112.218
C5	C6	H10	112.218	C6	C5	H7	112.218
C6	C5	H8	112.218	H7	C5	H8	108.405
H9	C6	H10	108.405

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.723
2	O	-0.406
3	O	-0.416
4	O	-0.416
5	C	-0.025
6	C	-0.025
7	H	0.141
8	H	0.141
9	H	0.141
10	H	0.141

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	-4.633	4.633
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.997	0.000	0.000
y	0.000	-35.672	0.000
z	0.000	0.000	-35.143

Traceless
	x	y	z
x	3.411	0.000	0.000
y	0.000	-2.102	0.000
z	0.000	0.000	-1.309

Polar
3z²-r²	-2.618
x²-y²	3.676
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	4.299	0.000	0.000
y	0.000	5.308	0.000
z	0.000	0.000	7.683

<r²> (average value of r²) Å²

<r²>	130.387
(<r²>)^1/2	11.419

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBEPBE/6-31G**

	hartrees
Energy at 0K	-342.028623
Energy at 298.15K	-342.034884
HF Energy	-342.028623
Nuclear repulsion energy	243.901038

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3047	3005	18.09
2	A	2964	2923	30.61
3	A	1900	1874	487.85
4	A	1494	1473	3.21
5	A	1355	1337	6.20
6	A	1215	1199	14.91
7	A	1158	1142	110.36
8	A	1111	1095	68.13
9	A	931	919	3.10
10	A	799	788	32.79
11	A	697	687	0.89
12	A	140	138	0.50
13	B	3056	3014	28.05
14	B	2970	2929	52.46
15	B	1486	1466	3.22
16	B	1355	1336	12.48
17	B	1226	1210	2.37
18	B	1123	1107	3.54
19	B	999	986	259.25
20	B	873	861	14.01
21	B	722	712	16.47
22	B	662	653	1.23
23	B	484	477	0.26
24	B	156	154	1.42

Unscaled Zero Point Vibrational Energy (zpe) 15961.6 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 15743.0 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/6-31G**

A	B	C
0.25941	0.12659	0.08879

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

Geometric Data calculated at PBEPBE/6-31G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.866
O2	0.000	0.000	2.065
O3	0.000	1.144	0.047
O4	0.000	-1.144	0.047
C5	0.200	0.745	-1.287
C6	-0.200	-0.745	-1.287
H7	-0.427	1.359	-1.951
H8	1.262	0.887	-1.564
H9	0.427	-1.359	-1.951
H10	-1.262	-0.887	-1.564

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1986	1.4064	1.4064	2.2865	2.2865	3.1569	2.8777	3.1569	2.8777
O2	1.1986		2.3189	2.3189	3.4387	3.4387	4.2610	3.9423	4.2610	3.9423
O3	1.4064	2.3189		2.2871	1.4064	2.3204	2.0549	2.0621	3.2310	2.8826
O4	1.4064	2.3189	2.2871		2.3204	1.4064	3.2310	2.8826	2.0549	2.0621
C5	2.2865	3.4387	1.4064	2.3204		1.5421	1.1010	1.1066	2.2180	2.2078
C6	2.2865	3.4387	2.3204	1.4064	1.5421		2.2180	2.2078	1.1010	1.1066
H7	3.1569	4.2610	2.0549	3.2310	1.1010	2.2180		1.7960	2.8494	2.4271
H8	2.8777	3.9423	2.0621	2.8826	1.1066	2.2078	1.7960		2.4271	3.0844
H9	3.1569	4.2610	3.2310	2.0549	2.2180	1.1010	2.8494	2.4271		1.7960
H10	2.8777	3.9423	2.8826	2.0621	2.2078	1.1066	2.4271	3.0844	1.7960

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	108.756	C1	O4	C6	108.756
O2	C1	O3	125.602	O2	C1	O4	125.602
O3	C1	O4	108.797	O3	C5	C6	103.716
O3	C5	H7	109.475	O3	C5	H8	109.708
O4	C6	C5	103.716	O4	C6	H9	109.475
O4	C6	H10	109.708	C5	C6	H9	113.046
C5	C6	H10	111.880	C6	C5	H7	113.046
C6	C5	H8	111.880	H7	C5	H8	108.882
H9	C6	H10	108.882

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.729
2	O	-0.408
3	O	-0.416
4	O	-0.416
5	C	-0.026
6	C	-0.026
7	H	0.142
8	H	0.139
9	H	0.142
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	-4.574	4.574
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.053	0.213	0.000
y	0.213	-35.700	0.000
z	0.000	0.000	-34.970

Traceless
	x	y	z
x	3.282	0.213	0.000
y	0.213	-2.188	0.000
z	0.000	0.000	-1.093

Polar
3z²-r²	-2.186
x²-y²	3.647
xy	0.213
xz	0.000
yz	0.000

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

	x	y	z
x	4.389	0.155	0.000
y	0.155	5.248	0.000
z	0.000	0.000	7.647

<r²> (average value of r²) Å²

<r²>	129.260
(<r²>)^1/2	11.369

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

using model chemistry: PBEPBE/6-31G**

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/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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