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 B3PW91/3-21G

	hartrees
Energy at 0K	-340.373246
Energy at 298.15K
HF Energy	-340.373246
Nuclear repulsion energy	240.787303

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 B3PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3094	2974	35.38
2	A₁	1924	1849	463.46
3	A₁	1584	1523	1.39
4	A₁	1377	1323	0.04
5	A₁	1128	1084	182.07
6	A₁	915	879	5.97
7	A₁	776	746	29.84
8	A₁	703	675	1.84
9	A₂	3125	3004	0.00
10	A₂	1268	1219	0.00
11	A₂	1143	1099	0.00
12	A₂	167i	160i	0.00
13	B₁	3150	3027	36.99
14	B₁	1257	1208	0.07
15	B₁	873	839	0.18
16	B₁	721	693	23.99
17	B₁	124	119	4.22
18	B₂	3086	2966	25.25
19	B₂	1570	1509	2.25
20	B₂	1405	1351	0.01
21	B₂	1133	1089	5.89
22	B₂	949	912	289.47
23	B₂	732	704	2.16
24	B₂	484	465	0.58

Unscaled Zero Point Vibrational Energy (zpe) 16175.3 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 15547.7 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 B3PW91/3-21G

A	B	C
0.25353	0.12293	0.08549

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

Geometric Data calculated at B3PW91/3-21G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.894
O2	0.000	0.000	2.091
O3	0.000	1.158	0.059
O4	0.000	-1.158	0.059
C5	0.000	0.784	-1.318
C6	0.000	-0.784	-1.318
H7	-0.893	1.185	-1.803
H8	0.893	1.185	-1.803
H9	0.893	-1.185	-1.803
H10	-0.893	-1.185	-1.803

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1979	1.4271	1.4271	2.3469	2.3469	3.0785	3.0785	3.0785	3.0785
O2	1.1979		2.3391	2.3391	3.4989	3.4989	4.1681	4.1681	4.1681	4.1681
O3	1.4271	2.3391		2.3150	1.4271	2.3803	2.0656	2.0656	3.1234	3.1234
O4	1.4271	2.3391	2.3150		2.3803	1.4271	3.1234	3.1234	2.0656	2.0656
C5	2.3469	3.4989	1.4271	2.3803		1.5677	1.0930	1.0930	2.2162	2.2162
C6	2.3469	3.4989	2.3803	1.4271	1.5677		2.2162	2.2162	1.0930	1.0930
H7	3.0785	4.1681	2.0656	3.1234	1.0930	2.2162		1.7869	2.9689	2.3709
H8	3.0785	4.1681	2.0656	3.1234	1.0930	2.2162	1.7869		2.3709	2.9689
H9	3.0785	4.1681	3.1234	2.0656	2.2162	1.0930	2.9689	2.3709		1.7869
H10	3.0785	4.1681	3.1234	2.0656	2.2162	1.0930	2.3709	2.9689	1.7869

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	110.620	C1	O4	C6	110.620
O2	C1	O3	125.798	O2	C1	O4	125.798
O3	C1	O4	108.404	O3	C5	C6	105.178
O3	C5	H7	109.387	O3	C5	H8	109.387
O4	C6	C5	105.178	O4	C6	H9	109.387
O4	C6	H10	109.387	C5	C6	H9	111.557
C5	C6	H10	111.557	C6	C5	H7	111.557
C6	C5	H8	111.557	H7	C5	H8	109.659
H9	C6	H10	109.659

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.867
2	O	-0.464
3	O	-0.494
4	O	-0.494
5	C	-0.204
6	C	-0.204
7	H	0.248
8	H	0.248
9	H	0.248
10	H	0.248

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	-5.009	5.009
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.938	0.000	0.000
y	0.000	-37.011	0.000
z	0.000	0.000	-34.657

Traceless
	x	y	z
x	3.896	0.000	0.000
y	0.000	-3.714	0.000
z	0.000	0.000	-0.183

Polar
3z²-r²	-0.365
x²-y²	5.073
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	3.589	0.000	0.000
y	0.000	4.584	0.000
z	0.000	0.000	7.022

<r²> (average value of r²) Å²

<r²>	132.904
(<r²>)^1/2	11.528

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3PW91/3-21G

	hartrees
Energy at 0K	-340.374060
Energy at 298.15K	-340.380284
HF Energy	-340.374060
Nuclear repulsion energy	241.386682

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 B3PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3155	3033	9.04
2	A	3075	2955	18.98
3	A	1929	1854	445.18
4	A	1570	1509	1.44
5	A	1391	1337	4.72
6	A	1263	1214	15.83
7	A	1157	1112	16.57
8	A	1108	1065	139.79
9	A	929	893	3.08
10	A	770	740	31.28
11	A	699	672	2.52
12	A	124	120	0.67
13	B	3166	3044	22.18
14	B	3079	2960	41.24
15	B	1563	1502	3.61
16	B	1405	1350	0.33
17	B	1257	1208	0.82
18	B	1112	1069	6.04
19	B	959	922	191.22
20	B	898	864	81.93
21	B	732	703	25.68
22	B	663	637	0.74
23	B	484	465	0.75
24	B	137	132	3.97

Unscaled Zero Point Vibrational Energy (zpe) 16312.6 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 15679.7 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 B3PW91/3-21G

A	B	C
0.25508	0.12340	0.08683

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

Geometric Data calculated at B3PW91/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.888
O2	0.000	0.000	2.086
O3	0.000	1.158	0.046
O4	0.000	-1.158	0.046
C5	0.215	0.744	-1.307
C6	-0.215	-0.744	-1.307
H7	-0.394	1.358	-1.972
H8	1.275	0.848	-1.563
H9	0.394	-1.358	-1.972
H10	-1.275	-0.848	-1.563

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1974	1.4320	1.4320	2.3282	2.3282	3.1903	2.8901	3.1903	2.8901
O2	1.1974		2.3453	2.3453	3.4802	3.4802	4.2966	3.9567	4.2966	3.9567
O3	1.4320	2.3453		2.3170	1.4320	2.3449	2.0659	2.0766	3.2494	2.8709
O4	1.4320	2.3453	2.3170		2.3449	1.4320	3.2494	2.8709	2.0659	2.0766
C5	2.3282	3.4802	1.4320	2.3449		1.5492	1.0904	1.0955	2.2114	2.1958
C6	2.3282	3.4802	2.3449	1.4320	1.5492		2.2114	2.1958	1.0904	1.0955
H7	3.1903	4.2966	2.0659	3.2494	1.0904	2.2114		1.7929	2.8272	2.4100
H8	2.8901	3.9567	2.0766	2.8709	1.0955	2.1958	1.7929		2.4100	3.0631
H9	3.1903	4.2966	3.2494	2.0659	2.2114	1.0904	2.8272	2.4100		1.7929
H10	2.8901	3.9567	2.8709	2.0766	2.1958	1.0955	2.4100	3.0631	1.7929

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	108.760	C1	O4	C6	108.760
O2	C1	O3	126.003	O2	C1	O4	126.003
O3	C1	O4	107.994	O3	C5	C6	103.666
O3	C5	H7	109.226	O3	C5	H8	109.774
O4	C6	C5	103.666	O4	C6	H9	109.226
O4	C6	H10	109.774	C5	C6	H9	112.659
C5	C6	H10	111.095	C6	C5	H7	112.659
C6	C5	H8	111.095	H7	C5	H8	110.206
H9	C6	H10	110.206

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.865
2	O	-0.464
3	O	-0.491
4	O	-0.491
5	C	-0.206
6	C	-0.206
7	H	0.251
8	H	0.246
9	H	0.251
10	H	0.246

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	-4.935	4.935
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.978	0.257	0.000
y	0.257	-37.062	0.000
z	0.000	0.000	-34.472

Traceless
	x	y	z
x	3.789	0.257	0.000
y	0.257	-3.836	0.000
z	0.000	0.000	0.047

Polar
3z²-r²	0.095
x²-y²	5.084
xy	0.257
xz	0.000
yz	0.000

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

	x	y	z
x	3.678	0.130	0.000
y	0.130	4.513	0.000
z	0.000	0.000	6.989

<r²> (average value of r²) Å²

<r²>	131.647
(<r²>)^1/2	11.474

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

using model chemistry: B3PW91/3-21G

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: B3PW91/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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