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 B2PLYP/6-31G

	hartrees
Energy at 0K	-341.838815
Energy at 298.15K
HF Energy	-341.616720
Nuclear repulsion energy	239.471171

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 B2PLYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3122	3122	34.36
2	A₁	1821	1821	479.47
3	A₁	1597	1597	1.26
4	A₁	1402	1402	0.02
5	A₁	1100	1100	183.41
6	A₁	942	942	17.25
7	A₁	751	751	41.60
8	A₁	691	691	0.64
9	A₂	3162	3162	0.00
10	A₂	1271	1271	0.00
11	A₂	1175	1175	0.00
12	A₂	161i	161i	0.00
13	B₁	3184	3184	36.45
14	B₁	1260	1260	0.72
15	B₁	886	886	0.37
16	B₁	685	685	29.08
17	B₁	141	141	5.39
18	B₂	3114	3114	21.27
19	B₂	1586	1586	1.89
20	B₂	1422	1422	0.43
21	B₂	1105	1105	4.32
22	B₂	929	929	299.90
23	B₂	727	727	7.86
24	B₂	471	471	0.93

Unscaled Zero Point Vibrational Energy (zpe) 16190.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16190.4 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 B2PLYP/6-31G

A	B	C
0.25248	0.12095	0.08440

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

Geometric Data calculated at B2PLYP/6-31G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.900
O2	0.000	0.000	2.112
O3	0.000	1.161	0.055
O4	0.000	-1.161	0.055
C5	0.000	0.781	-1.330
C6	0.000	-0.781	-1.330
H7	-0.891	1.196	-1.804
H8	0.891	1.196	-1.804
H9	0.891	-1.196	-1.804
H10	-0.891	-1.196	-1.804

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.2116	1.4366	1.4366	2.3636	2.3636	3.0879	3.0879	3.0879	3.0879
O2	1.2116		2.3623	2.3623	3.5299	3.5299	4.1899	4.1899	4.1899	4.1899
O3	1.4366	2.3623		2.3230	1.4366	2.3861	2.0614	2.0614	3.1312	3.1312
O4	1.4366	2.3623	2.3230		2.3861	1.4366	3.1312	3.1312	2.0614	2.0614
C5	2.3636	3.5299	1.4366	2.3861		1.5625	1.0908	1.0908	2.2195	2.2195
C6	2.3636	3.5299	2.3861	1.4366	1.5625		2.2195	2.2195	1.0908	1.0908
H7	3.0879	4.1899	2.0614	3.1312	1.0908	2.2195		1.7823	2.9824	2.3913
H8	3.0879	4.1899	2.0614	3.1312	1.0908	2.2195	1.7823		2.3913	2.9824
H9	3.0879	4.1899	3.1312	2.0614	2.2195	1.0908	2.9824	2.3913		1.7823
H10	3.0879	4.1899	3.1312	2.0614	2.2195	1.0908	2.3913	2.9824	1.7823

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	110.701	C1	O4	C6	110.701
O2	C1	O3	126.049	O2	C1	O4	126.049
O3	C1	O4	107.902	O3	C5	C6	105.348
O3	C5	H7	108.531	O3	C5	H8	108.531
O4	C6	C5	105.348	O4	C6	H9	108.531
O4	C6	H10	108.531	C5	C6	H9	112.327
C5	C6	H10	112.327	C6	C5	H7	112.327
C6	C5	H8	112.327	H7	C5	H8	109.567
H9	C6	H10	109.567

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.730
2	O	-0.364
3	O	-0.504
4	O	-0.504
5	C	-0.047
6	C	-0.047
7	H	0.184
8	H	0.184
9	H	0.184
10	H	0.184

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	-5.451	5.451
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.572	0.000	0.000
y	0.000	-38.329	0.000
z	0.000	0.000	-35.478

Traceless
	x	y	z
x	4.332	0.000	0.000
y	0.000	-4.304	0.000
z	0.000	0.000	-0.028

Polar
3z²-r²	-0.055
x²-y²	5.757
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	3.828	0.000	0.000
y	0.000	4.972	0.000
z	0.000	0.000	7.673

<r²> (average value of r²) Å²

<r²>	134.797
(<r²>)^1/2	11.610

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B2PLYP/6-31G

	hartrees
Energy at 0K	-341.839359
Energy at 298.15K	-341.845531
HF Energy	-341.616898
Nuclear repulsion energy	239.910272

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 B2PLYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3180	3180	6.96
2	A	3107	3107	21.43
3	A	1824	1824	465.81
4	A	1584	1584	1.22
5	A	1408	1408	1.85
6	A	1267	1267	13.62
7	A	1177	1177	1.43
8	A	1088	1088	165.06
9	A	950	950	14.56
10	A	745	745	43.57
11	A	687	687	1.04
12	A	111	111	0.82
13	B	3193	3193	25.20
14	B	3108	3108	34.27
15	B	1579	1579	2.87
16	B	1419	1419	0.38
17	B	1257	1257	1.56
18	B	1093	1093	5.51
19	B	946	946	164.05
20	B	881	881	125.71
21	B	700	700	23.94
22	B	676	676	10.28
23	B	470	470	1.17
24	B	148	148	4.92

Unscaled Zero Point Vibrational Energy (zpe) 16299.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16299.2 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 B2PLYP/6-31G

A	B	C
0.25361	0.12128	0.08539

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

Geometric Data calculated at B2PLYP/6-31G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.896
O2	0.000	0.000	2.108
O3	0.000	1.162	0.045
O4	0.000	-1.162	0.045
C5	0.190	0.751	-1.322
C6	-0.190	-0.751	-1.322
H7	-0.456	1.356	-1.955
H8	1.236	0.910	-1.598
H9	0.456	-1.356	-1.955
H10	-1.236	-0.910	-1.598

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.2111	1.4404	1.4404	2.3495	2.3495	3.1904	2.9286	3.1904	2.9286
O2	1.2111		2.3670	2.3670	3.5157	3.5157	4.3074	4.0107	4.3074	4.0107
O3	1.4404	2.3670		2.3242	1.4404	2.3589	2.0614	2.0715	3.2482	2.9191
O4	1.4404	2.3670	2.3242		2.3589	1.4404	3.2482	2.9191	2.0614	2.0715
C5	2.3495	3.5157	1.4404	2.3589		1.5490	1.0889	1.0930	2.2156	2.2064
C6	2.3495	3.5157	2.3589	1.4404	1.5490		2.2156	2.2064	1.0889	1.0930
H7	3.1904	4.3074	2.0614	3.2482	1.0889	2.2156		1.7861	2.8608	2.4224
H8	2.9286	4.0107	2.0715	2.9191	1.0930	2.2064	1.7861		2.4224	3.0694
H9	3.1904	4.3074	3.2482	2.0614	2.2156	1.0889	2.8608	2.4224		1.7861
H10	2.9286	4.0107	2.9191	2.0715	2.2064	1.0930	2.4224	3.0694	1.7861

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	109.291	C1	O4	C6	109.291
O2	C1	O3	126.214	O2	C1	O4	126.214
O3	C1	O4	107.572	O3	C5	C6	104.144
O3	C5	H7	108.374	O3	C5	H8	108.942
O4	C6	C5	104.144	O4	C6	H9	108.374
O4	C6	H10	108.942	C5	C6	H9	113.106
C5	C6	H10	112.103	C6	C5	H7	113.106
C6	C5	H8	112.103	H7	C5	H8	109.894
H9	C6	H10	109.894

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.732
2	O	-0.364
3	O	-0.502
4	O	-0.502
5	C	-0.050
6	C	-0.050
7	H	0.186
8	H	0.182
9	H	0.186
10	H	0.182

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	-5.380	5.380
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.603	0.342	0.000
y	0.342	-38.375	0.000
z	0.000	0.000	-35.329

Traceless
	x	y	z
x	4.249	0.342	0.000
y	0.342	-4.409	0.000
z	0.000	0.000	0.160

Polar
3z²-r²	0.321
x²-y²	5.772
xy	0.342
xz	0.000
yz	0.000

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

	x	y	z
x	3.896	0.105	0.000
y	0.105	4.930	0.000
z	0.000	0.000	7.654

<r²> (average value of r²) Å²

<r²>	133.847
(<r²>)^1/2	11.569

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

using model chemistry: B2PLYP/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: B2PLYP/6-31G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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