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 B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-342.528358
Energy at 298.15K
HF Energy	-342.528358
Nuclear repulsion energy	245.529162

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 B3LYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3048	2946	62.85
2	A₁	1924	1860	618.38
3	A₁	1553	1501	1.70
4	A₁	1395	1349	0.07
5	A₁	1187	1147	239.33
6	A₁	942	911	9.51
7	A₁	823	796	38.94
8	A₁	724	700	1.01
9	A₂	3066	2964	0.00
10	A₂	1258	1216	0.00
11	A₂	1173	1134	0.00
12	A₂	159i	154i	0.00
13	B₁	3090	2987	45.52
14	B₁	1270	1228	1.83
15	B₁	863	834	0.52
16	B₁	764	738	21.36
17	B₁	146	141	1.41
18	B₂	3041	2940	26.21
19	B₂	1542	1491	3.80
20	B₂	1415	1368	12.09
21	B₂	1177	1138	0.62
22	B₂	1023	988	301.98
23	B₂	747	722	4.09
24	B₂	505	488	0.24

Unscaled Zero Point Vibrational Energy (zpe) 16258.1 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 15715.0 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 B3LYP/cc-pVTZ

A	B	C
0.26279	0.12824	0.08906

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

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.870
O2	0.000	0.000	2.050
O3	0.000	1.131	0.058
O4	0.000	-1.131	0.058
C5	0.000	0.775	-1.288
C6	0.000	-0.775	-1.288
H7	-0.886	1.187	-1.773
H8	0.886	1.187	-1.773
H9	0.886	-1.187	-1.773
H10	-0.886	-1.187	-1.773

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1802	1.3919	1.3919	2.2923	2.2923	3.0289	3.0289	3.0289	3.0289
O2	1.1802		2.2904	2.2904	3.4263	3.4263	4.0992	4.0992	4.0992	4.0992
O3	1.3919	2.2904		2.2615	1.3919	2.3328	2.0343	2.0343	3.0832	3.0832
O4	1.3919	2.2904	2.2615		2.3328	1.3919	3.0832	3.0832	2.0343	2.0343
C5	2.2923	3.4263	1.3919	2.3328		1.5497	1.0904	1.0904	2.2062	2.2062
C6	2.2923	3.4263	2.3328	1.3919	1.5497		2.2062	2.2062	1.0904	1.0904
H7	3.0289	4.0992	2.0343	3.0832	1.0904	2.2062		1.7712	2.9615	2.3735
H8	3.0289	4.0992	2.0343	3.0832	1.0904	2.2062	1.7712		2.3735	2.9615
H9	3.0289	4.0992	3.0832	2.0343	2.2062	1.0904	2.9615	2.3735		1.7712
H10	3.0289	4.0992	3.0832	2.0343	2.2062	1.0904	2.3735	2.9615	1.7712

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	110.859	C1	O4	C6	110.859
O2	C1	O3	125.673	O2	C1	O4	125.673
O3	C1	O4	108.654	O3	C5	C6	104.814
O3	C5	H7	109.469	O3	C5	H8	109.469
O4	C6	C5	104.814	O4	C6	H9	109.469
O4	C6	H10	109.469	C5	C6	H9	112.194
C5	C6	H10	112.194	C6	C5	H7	112.194
C6	C5	H8	112.194	H7	C5	H8	108.613
H9	C6	H10	108.613

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.339
2	O	-0.246
3	O	-0.226
4	O	-0.226
5	C	0.012
6	C	0.012
7	H	0.084
8	H	0.084
9	H	0.084
10	H	0.084

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	-4.782	4.782
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.227	0.000	0.000
y	0.000	-36.254	0.000
z	0.000	0.000	-36.124

Traceless
	x	y	z
x	3.962	0.000	0.000
y	0.000	-2.079	0.000
z	0.000	0.000	-1.883

Polar
3z²-r²	-3.766
x²-y²	4.028
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	4.721	0.000	0.000
y	0.000	5.854	0.000
z	0.000	0.000	7.936

<r²> (average value of r²) Å²

<r²>	128.882
(<r²>)^1/2	11.353

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-342.528717
Energy at 298.15K	-342.535022
HF Energy	-342.528717
Nuclear repulsion energy	245.922695

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 B3LYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3091	2988	21.56
2	A	3025	2924	34.06
3	A	1926	1861	607.54
4	A	1543	1491	1.92
5	A	1398	1352	1.91
6	A	1260	1218	14.45
7	A	1193	1153	127.10
8	A	1153	1114	93.11
9	A	945	913	5.15
10	A	820	793	41.93
11	A	722	698	1.22
12	A	91	88	0.26
13	B	3103	2999	29.18
14	B	3031	2930	46.23
15	B	1535	1484	4.58
16	B	1409	1362	10.61
17	B	1270	1228	3.94
18	B	1162	1123	2.43
19	B	1020	985	279.26
20	B	888	858	14.11
21	B	769	743	21.52
22	B	699	676	1.87
23	B	505	488	0.36
24	B	150	145	1.30

Unscaled Zero Point Vibrational Energy (zpe) 16353.2 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 15807.0 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 B3LYP/cc-pVTZ

A	B	C
0.26394	0.12853	0.08992

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

Geometric Data calculated at B3LYP/cc-pVTZ

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	2.046
O3	0.000	1.131	0.051
O4	0.000	-1.131	0.051
C5	0.165	0.752	-1.281
C6	-0.165	-0.752	-1.281
H7	-0.508	1.331	-1.910
H8	1.195	0.944	-1.593
H9	0.508	-1.331	-1.910
H10	-1.195	-0.944	-1.593

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1800	1.3943	1.3943	2.2812	2.2812	3.1208	2.8923	3.1208	2.8923
O2	1.1800		2.2939	2.2939	3.4152	3.4152	4.2053	3.9448	4.2053	3.9448
O3	1.3943	2.2939		2.2614	1.3943	2.3116	2.0355	2.0403	3.1878	2.9036
O4	1.3943	2.2939	2.2614		2.3116	1.3943	3.1878	2.9036	2.0355	2.0403
C5	2.2812	3.4152	1.3943	2.3116		1.5389	1.0884	1.0929	2.2023	2.1954
C6	2.2812	3.4152	2.3116	1.3943	1.5389		2.2023	2.1954	1.0884	1.0929
H7	3.1208	4.2053	2.0355	3.1878	1.0884	2.2023		1.7751	2.8490	2.3969
H8	2.8923	3.9448	2.0403	2.9036	1.0929	2.1954	1.7751		2.3969	3.0450
H9	3.1208	4.2053	3.1878	2.0355	2.2023	1.0884	2.8490	2.3969		1.7751
H10	2.8923	3.9448	2.9036	2.0403	2.1954	1.0929	2.3969	3.0450	1.7751

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	109.775	C1	O4	C6	109.775
O2	C1	O3	125.813	O2	C1	O4	125.813
O3	C1	O4	108.375	O3	C5	C6	103.900
O3	C5	H7	109.529	O3	C5	H8	109.634
O4	C6	C5	103.900	O4	C6	H9	109.529
O4	C6	H10	109.634	C5	C6	H9	112.778
C5	C6	H10	111.945	C6	C5	H7	112.778
C6	C5	H8	111.945	H7	C5	H8	108.927
H9	C6	H10	108.927

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.341
2	O	-0.246
3	O	-0.230
4	O	-0.230
5	C	0.012
6	C	0.012
7	H	0.090
8	H	0.080
9	H	0.090
10	H	0.080

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	-4.754	4.754
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.299	0.165	0.000
y	0.165	-36.267	0.000
z	0.000	0.000	-35.970

Traceless
	x	y	z
x	3.819	0.165	0.000
y	0.165	-2.132	0.000
z	0.000	0.000	-1.687

Polar
3z²-r²	-3.374
x²-y²	3.967
xy	0.165
xz	0.000
yz	0.000

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

	x	y	z
x	4.797	0.152	0.000
y	0.152	5.806	0.000
z	0.000	0.000	7.910

<r²> (average value of r²) Å²

<r²>	128.130
(<r²>)^1/2	11.319

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

using model chemistry: B3LYP/cc-pVTZ

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: B3LYP/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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