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/3-21G

	hartrees
Energy at 0K	-340.131227
Energy at 298.15K
HF Energy	-340.131227
Nuclear repulsion energy	241.363121

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3108	2985	32.71
2	A₁	1944	1867	477.09
3	A₁	1587	1525	1.17
4	A₁	1382	1327	0.00
5	A₁	1149	1104	187.34
6	A₁	925	888	6.16
7	A₁	789	758	30.17
8	A₁	710	682	1.67
9	A₂	3140	3016	0.00
10	A₂	1273	1223	0.00
11	A₂	1147	1102	0.00
12	A₂	171i	164i	0.00
13	B₁	3165	3039	33.31
14	B₁	1263	1213	0.10
15	B₁	874	840	0.27
16	B₁	730	701	25.70
17	B₁	122	118	4.27
18	B₂	3100	2977	23.48
19	B₂	1573	1510	2.66
20	B₂	1411	1356	0.00
21	B₂	1153	1107	7.44
22	B₂	966	927	293.85
23	B₂	741	711	1.15
24	B₂	489	469	0.37

Unscaled Zero Point Vibrational Energy (zpe) 16284.0 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 15639.2 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/3-21G

A	B	C
0.25491	0.12348	0.08591

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

Geometric Data calculated at PBE1PBE/3-21G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.891
O2	0.000	0.000	2.087
O3	0.000	1.153	0.058
O4	0.000	-1.153	0.058
C5	0.000	0.783	-1.315
C6	0.000	-0.783	-1.315
H7	-0.893	1.184	-1.800
H8	0.893	1.184	-1.800
H9	0.893	-1.184	-1.800
H10	-0.893	-1.184	-1.800

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1960	1.4226	1.4226	2.3409	2.3409	3.0728	3.0728	3.0728	3.0728
O2	1.1960		2.3337	2.3337	3.4910	3.4910	4.1605	4.1605	4.1605	4.1605
O3	1.4226	2.3337		2.3069	1.4226	2.3739	2.0622	2.0622	3.1170	3.1170
O4	1.4226	2.3337	2.3069		2.3739	1.4226	3.1170	3.1170	2.0622	2.0622
C5	2.3409	3.4910	1.4226	2.3739		1.5655	1.0927	1.0927	2.2139	2.2139
C6	2.3409	3.4910	2.3739	1.4226	1.5655		2.2139	2.2139	1.0927	1.0927
H7	3.0728	4.1605	2.0622	3.1170	1.0927	2.2139		1.7864	2.9664	2.3682
H8	3.0728	4.1605	2.0622	3.1170	1.0927	2.2139	1.7864		2.3682	2.9664
H9	3.0728	4.1605	3.1170	2.0622	2.2139	1.0927	2.9664	2.3682		1.7864
H10	3.0728	4.1605	3.1170	2.0622	2.2139	1.0927	2.3682	2.9664	1.7864

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	110.725	C1	O4	C6	110.725
O2	C1	O3	125.827	O2	C1	O4	125.827
O3	C1	O4	108.345	O3	C5	C6	105.103
O3	C5	H7	109.440	O3	C5	H8	109.440
O4	C6	C5	105.103	O4	C6	H9	109.440
O4	C6	H10	109.440	C5	C6	H9	111.546
C5	C6	H10	111.546	C6	C5	H7	111.546
C6	C5	H8	111.546	H7	C5	H8	109.651
H9	C6	H10	109.651

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.887
2	O	-0.470
3	O	-0.505
4	O	-0.505
5	C	-0.209
6	C	-0.209
7	H	0.253
8	H	0.253
9	H	0.253
10	H	0.253

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	-5.027	5.027
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.995	0.000	0.000
y	0.000	-37.132	0.000
z	0.000	0.000	-34.754

Traceless
	x	y	z
x	3.949	0.000	0.000
y	0.000	-3.758	0.000
z	0.000	0.000	-0.191

Polar
3z²-r²	-0.382
x²-y²	5.138
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	3.575	0.000	0.000
y	0.000	4.539	0.000
z	0.000	0.000	6.950

<r²> (average value of r²) Å²

<r²>	132.446
(<r²>)^1/2	11.509

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBE1PBE/3-21G

	hartrees
Energy at 0K	-340.132113
Energy at 298.15K	-340.138374
HF Energy	-340.132113
Nuclear repulsion energy	241.991237

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3171	3045	7.86
2	A	3088	2966	17.53
3	A	1949	1872	457.49
4	A	1573	1511	1.26
5	A	1397	1341	4.76
6	A	1269	1219	18.03
7	A	1166	1120	35.69
8	A	1124	1079	123.35
9	A	939	901	2.88
10	A	784	753	31.66
11	A	706	678	2.27
12	A	128	123	0.72
13	B	3182	3056	19.42
14	B	3093	2970	38.44
15	B	1565	1503	4.20
16	B	1411	1355	0.34
17	B	1264	1214	1.07
18	B	1130	1085	6.80
19	B	972	934	216.79
20	B	909	873	59.75
21	B	741	711	27.51
22	B	666	640	0.62
23	B	489	469	0.52
24	B	137	131	4.01

Unscaled Zero Point Vibrational Energy (zpe) 16424.4 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 15774.0 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 PBE1PBE/3-21G

A	B	C
0.25652	0.12398	0.08731

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

Geometric Data calculated at PBE1PBE/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.886
O2	0.000	0.000	2.081
O3	0.000	1.154	0.046
O4	0.000	-1.154	0.046
C5	0.219	0.742	-1.303
C6	-0.219	-0.742	-1.303
H7	-0.384	1.358	-1.971
H8	1.280	0.839	-1.554
H9	0.384	-1.358	-1.971
H10	-1.280	-0.839	-1.554

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1955	1.4276	1.4276	2.3215	2.3215	3.1860	2.8799	3.1860	2.8799
O2	1.1955		2.3400	2.3400	3.4717	3.4717	4.2907	3.9441	4.2907	3.9441
O3	1.4276	2.3400		2.3088	1.4276	2.3373	2.0628	2.0731	3.2443	2.8584
O4	1.4276	2.3400	2.3088		2.3373	1.4276	3.2443	2.8584	2.0628	2.0731
C5	2.3215	3.4717	1.4276	2.3373		1.5466	1.0901	1.0953	2.2095	2.1926
C6	2.3215	3.4717	2.3373	1.4276	1.5466		2.2095	2.1926	1.0901	1.0953
H7	3.1860	4.2907	2.0628	3.2443	1.0901	2.2095		1.7927	2.8224	2.4089
H8	2.8799	3.9441	2.0731	2.8584	1.0953	2.1926	1.7927		2.4089	3.0613
H9	3.1860	4.2907	3.2443	2.0628	2.2095	1.0901	2.8224	2.4089		1.7927
H10	2.8799	3.9441	2.8584	2.0731	2.1926	1.0953	2.4089	3.0613	1.7927

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	108.799	C1	O4	C6	108.799
O2	C1	O3	126.039	O2	C1	O4	126.039
O3	C1	O4	107.923	O3	C5	C6	103.529
O3	C5	H7	109.304	O3	C5	H8	109.817
O4	C6	C5	103.529	O4	C6	H9	109.304
O4	C6	H10	109.817	C5	C6	H9	112.703
C5	C6	H10	111.032	C6	C5	H7	112.703
C6	C5	H8	111.032	H7	C5	H8	110.235
H9	C6	H10	110.235

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.884
2	O	-0.470
3	O	-0.502
4	O	-0.502
5	C	-0.211
6	C	-0.211
7	H	0.256
8	H	0.250
9	H	0.256
10	H	0.250

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	-4.950	4.950
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.039	0.261	0.000
y	0.261	-37.182	0.000
z	0.000	0.000	-34.562

Traceless
	x	y	z
x	3.833	0.261	0.000
y	0.261	-3.882	0.000
z	0.000	0.000	0.049

Polar
3z²-r²	0.098
x²-y²	5.143
xy	0.261
xz	0.000
yz	0.000

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

	x	y	z
x	3.665	0.128	0.000
y	0.128	4.467	0.000
z	0.000	0.000	6.917

<r²> (average value of r²) Å²

<r²>	131.143
(<r²>)^1/2	11.452

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

using model chemistry: PBE1PBE/3-21G

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/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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