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 B97D3/6-31G*

	hartrees
Energy at 0K	-342.194610
Energy at 298.15K
HF Energy	-342.194610
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3027	2968	52.99
2	A₁	1885	1848	522.34
3	A₁	1534	1504	2.25
4	A₁	1368	1341	0.81
5	A₁	1074	1053	199.95
6	A₁	950	931	19.91
7	A₁	859	842	2.19
8	A₁	705	692	3.46
9	A₂	3061	3001	0.00
10	A₂	1224	1200	0.00
11	A₂	1140	1118	0.00
12	A₂	121i	119i	0.00
13	B₁	3083	3022	51.76
14	B₁	1222	1198	0.56
15	B₁	848	831	0.36
16	B₁	720	706	17.88
17	B₁	179	176	1.70
18	B₂	3021	2962	32.20
19	B₂	1521	1492	2.23
20	B₂	1392	1365	39.49
21	B₂	1099	1078	272.50
22	B₂	1038	1018	8.60
23	B₂	730	716	0.00
24	B₂	502	492	0.22

Unscaled Zero Point Vibrational Energy (zpe) 16030.2 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 15716.0 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 B97D3/6-31G*

A	B	C
0.26270	0.12590	0.08798

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.859
O2	0.000	0.000	2.060
O3	0.000	1.128	0.079
O4	0.000	-1.128	0.079
C5	0.000	0.775	-1.314
C6	0.000	-0.775	-1.314
H7	-0.895	1.203	-1.784
H8	0.895	1.203	-1.784
H9	0.895	-1.203	-1.784
H10	-0.895	-1.203	-1.784

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.2010	1.3714	1.3714	2.3076	2.3076	3.0388	3.0388	3.0388	3.0388
O2	1.2010		2.2798	2.2798	3.4624	3.4624	4.1261	4.1261	4.1261	4.1261
O3	1.3714	2.2798		2.2554	1.4371	2.3584	2.0680	2.0680	3.1151	3.1151
O4	1.3714	2.2798	2.2554		2.3584	1.4371	3.1151	3.1151	2.0680	2.0680
C5	2.3076	3.4624	1.4371	2.3584		1.5504	1.0979	1.0979	2.2217	2.2217
C6	2.3076	3.4624	2.3584	1.4371	1.5504		2.2217	2.2217	1.0979	1.0979
H7	3.0388	4.1261	2.0680	3.1151	1.0979	2.2217		1.7909	2.9996	2.4062
H8	3.0388	4.1261	2.0680	3.1151	1.0979	2.2217	1.7909		2.4062	2.9996
H9	3.0388	4.1261	3.1151	2.0680	2.2217	1.0979	2.9996	2.4062		1.7909
H10	3.0388	4.1261	3.1151	2.0680	2.2217	1.0979	2.4062	2.9996	1.7909

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	111.526	C1	O4	C6	111.526
O2	C1	O3	125.470	O2	C1	O4	125.470
O3	C1	O4	109.060	O3	C5	C6	103.944
O3	C5	H7	110.004	O3	C5	H8	110.004
O4	C6	C5	103.944	O4	C6	H9	110.004
O4	C6	H10	110.004	C5	C6	H9	112.247
C5	C6	H10	112.247	C6	C5	H7	112.247
C6	C5	H8	112.247	H7	C5	H8	108.339
H9	C6	H10	108.339

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.761
2	O	-0.440
3	O	-0.434
4	O	-0.434
5	C	-0.081
6	C	-0.081
7	H	0.177
8	H	0.177
9	H	0.177
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	-5.189	5.189
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.678	0.000	0.000
y	0.000	-35.463	0.000
z	0.000	0.000	-35.164

Traceless
	x	y	z
x	3.636	0.000	0.000
y	0.000	-2.042	0.000
z	0.000	0.000	-1.594

Polar
3z²-r²	-3.188
x²-y²	3.785
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	4.212	0.000	0.000
y	0.000	5.183	0.000
z	0.000	0.000	7.550

<r²> (average value of r²) Å²

<r²>	129.795
(<r²>)^1/2	11.393

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-342.195236
Energy at 298.15K	-342.201603
HF Energy	-342.195236
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3085	3024	15.43
2	A	3012	2953	30.91
3	A	1887	1850	509.97
4	A	1522	1492	2.17
5	A	1372	1345	3.78
6	A	1228	1204	10.43
7	A	1141	1119	1.63
8	A	1060	1040	182.76
9	A	947	928	18.74
10	A	860	843	4.33
11	A	703	689	3.67
12	A	158	155	0.40
13	B	3097	3036	36.28
14	B	3016	2957	49.30
15	B	1514	1484	3.07
16	B	1384	1357	33.58
17	B	1220	1196	4.14
18	B	1088	1066	261.47
19	B	1028	1008	5.09
20	B	877	860	1.31
21	B	730	716	18.23
22	B	675	662	0.73
23	B	502	493	0.17
24	B	185	182	1.52

Unscaled Zero Point Vibrational Energy (zpe) 16145.5 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 15829.1 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 B97D3/6-31G*

A	B	C
0.26407	0.12628	0.08912

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.855
O2	0.000	0.000	2.055
O3	0.000	1.128	0.069
O4	0.000	-1.128	0.069
C5	0.195	0.743	-1.305
C6	-0.195	-0.743	-1.305
H7	-0.445	1.368	-1.938
H8	1.250	0.903	-1.571
H9	0.445	-1.368	-1.938
H10	-1.250	-0.903	-1.571

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.2007	1.3744	1.3744	2.2927	2.2927	3.1419	2.8749	3.1419	2.8749
O2	1.2007		2.2840	2.2840	3.4476	3.4476	4.2452	3.9412	4.2452	3.9412
O3	1.3744	2.2840		2.2560	1.4409	2.3302	2.0706	2.0753	3.2342	2.8948
O4	1.3744	2.2840	2.2560		2.3302	1.4409	3.2342	2.8948	2.0706	2.0753
C5	2.2927	3.4476	1.4409	2.3302		1.5368	1.0958	1.1001	2.2183	2.2065
C6	2.2927	3.4476	2.3302	1.4409	1.5368		2.2183	2.2065	1.0958	1.1001
H7	3.1419	4.2452	2.0706	3.2342	1.0958	2.2183		1.7960	2.8772	2.4371
H8	2.8749	3.9412	2.0753	2.8948	1.1001	2.2065	1.7960		2.4371	3.0843
H9	3.1419	4.2452	3.2342	2.0706	2.2183	1.0958	2.8772	2.4371		1.7960
H10	2.8749	3.9412	2.8948	2.0753	2.2065	1.1001	2.4371	3.0843	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	108.831	C1	O4	C6	108.831
O2	C1	O3	125.370	O2	C1	O4	125.370
O3	C1	O4	109.261	O3	C5	C6	102.659
O3	C5	H7	109.496	O3	C5	H8	109.465
O4	C6	C5	102.659	O4	C6	H9	109.496
O4	C6	H10	109.465	C5	C6	H9	113.714
C5	C6	H10	111.751	C6	C5	H7	113.714
C6	C5	H8	111.751	H7	C5	H8	109.506
H9	C6	H10	109.506

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.766
2	O	-0.441
3	O	-0.435
4	O	-0.435
5	C	-0.083
6	C	-0.083
7	H	0.180
8	H	0.176
9	H	0.180
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	-5.133	5.133
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.707	0.242	0.000
y	0.242	-35.504	0.000
z	0.000	0.000	-35.016

Traceless
	x	y	z
x	3.553	0.242	0.000
y	0.242	-2.142	0.000
z	0.000	0.000	-1.411

Polar
3z²-r²	-2.821
x²-y²	3.797
xy	0.242
xz	0.000
yz	0.000

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

	x	y	z
x	4.285	0.136	0.000
y	0.136	5.133	0.000
z	0.000	0.000	7.528

<r²> (average value of r²) Å²

<r²>	128.786
(<r²>)^1/2	11.348

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

using model chemistry: B97D3/6-31G*

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: B97D3/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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