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 B1B95/TZVP

	hartrees
Energy at 0K	-342.395140
Energy at 298.15K
HF Energy	-342.395140
Nuclear repulsion energy	247.006992

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 B1B95/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3087	2954	56.87
2	A₁	1962	1877	670.98
3	A₁	1557	1490	1.37
4	A₁	1405	1344	0.26
5	A₁	1229	1176	258.17
6	A₁	959	918	9.06
7	A₁	847	811	39.68
8	A₁	729	698	1.03
9	A₂	3114	2980	0.00
10	A₂	1255	1201	0.00
11	A₂	1174	1123	0.00
12	A₂	190i	182i	0.00
13	B₁	3136	3001	39.90
14	B₁	1280	1224	1.39
15	B₁	863	825	0.58
16	B₁	764	731	25.77
17	B₁	133	127	2.14
18	B₂	3081	2948	23.74
19	B₂	1543	1476	5.94
20	B₂	1416	1355	15.93
21	B₂	1215	1162	2.42
22	B₂	1054	1009	333.05
23	B₂	752	720	2.75
24	B₂	511	489	0.14

Unscaled Zero Point Vibrational Energy (zpe) 16437.4 cm^-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 15728.9 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 B1B95/TZVP

A	B	C
0.26584	0.12989	0.09020

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

Geometric Data calculated at B1B95/TZVP

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.862
O2	0.000	0.000	2.038
O3	0.000	1.124	0.058
O4	0.000	-1.124	0.058
C5	0.000	0.771	-1.278
C6	0.000	-0.771	-1.278
H7	-0.885	1.181	-1.763
H8	0.885	1.181	-1.763
H9	0.885	-1.181	-1.763
H10	-0.885	-1.181	-1.763

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1761	1.3817	1.3817	2.2746	2.2746	3.0112	3.0112	3.0112	3.0112
O2	1.1761		2.2768	2.2768	3.4045	3.4045	4.0774	4.0774	4.0774	4.0774
O3	1.3817	2.2768		2.2471	1.3817	2.3179	2.0252	2.0252	3.0672	3.0672
O4	1.3817	2.2768	2.2471		2.3179	1.3817	3.0672	3.0672	2.0252	2.0252
C5	2.2746	3.4045	1.3817	2.3179		1.5414	1.0889	1.0889	2.1967	2.1967
C6	2.2746	3.4045	2.3179	1.3817	1.5414		2.1967	2.1967	1.0889	1.0889
H7	3.0112	4.0774	2.0252	3.0672	1.0889	2.1967		1.7691	2.9506	2.3614
H8	3.0112	4.0774	2.0252	3.0672	1.0889	2.1967	1.7691		2.3614	2.9506
H9	3.0112	4.0774	3.0672	2.0252	2.1967	1.0889	2.9506	2.3614		1.7691
H10	3.0112	4.0774	3.0672	2.0252	2.1967	1.0889	2.3614	2.9506	1.7691

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	110.797	C1	O4	C6	110.797
O2	C1	O3	125.592	O2	C1	O4	125.592
O3	C1	O4	108.815	O3	C5	C6	104.795
O3	C5	H7	109.543	O3	C5	H8	109.543
O4	C6	C5	104.795	O4	C6	H9	109.543
O4	C6	H10	109.543	C5	C6	H9	112.117
C5	C6	H10	112.117	C6	C5	H7	112.117
C6	C5	H8	112.117	H7	C5	H8	108.644
H9	C6	H10	108.644

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.316
2	O	-0.284
3	O	-0.175
4	O	-0.175
5	C	-0.114
6	C	-0.114
7	H	0.137
8	H	0.137
9	H	0.137
10	H	0.137

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	-5.022	5.022
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.054	0.000	0.000
y	0.000	-36.537	0.000
z	0.000	0.000	-36.058

Traceless
	x	y	z
x	4.244	0.000	0.000
y	0.000	-2.481	0.000
z	0.000	0.000	-1.763

Polar
3z²-r²	-3.525
x²-y²	4.483
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	4.638	0.000	0.000
y	0.000	5.633	0.000
z	0.000	0.000	7.833

<r²> (average value of r²) Å²

<r²>	127.593
(<r²>)^1/2	11.296

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B1B95/TZVP

	hartrees
Energy at 0K	-342.396220
Energy at 298.15K	-342.402656
HF Energy	-342.396220
Nuclear repulsion energy	247.696725

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 B1B95/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3145	3009	17.92
2	A	3059	2927	28.10
3	A	1966	1881	651.90
4	A	1542	1476	2.09
5	A	1412	1351	5.82
6	A	1266	1211	23.48
7	A	1225	1172	182.21
8	A	1158	1108	41.02
9	A	966	925	3.15
10	A	842	806	43.16
11	A	727	696	1.40
12	A	156	149	0.58
13	B	3154	3018	21.16
14	B	3066	2934	46.37
15	B	1533	1467	8.32
16	B	1409	1348	13.83
17	B	1283	1228	5.39
18	B	1188	1137	3.80
19	B	1048	1002	296.69
20	B	908	868	14.56
21	B	777	744	26.15
22	B	678	649	1.22
23	B	513	491	0.29
24	B	147	141	1.78

Unscaled Zero Point Vibrational Energy (zpe) 16583.2 cm^-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 15868.4 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 B1B95/TZVP

A	B	C
0.26776	0.13043	0.09167

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

Geometric Data calculated at B1B95/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.856
O2	0.000	0.000	2.032
O3	0.000	1.123	0.045
O4	0.000	-1.123	0.045
C5	0.209	0.733	-1.267
C6	-0.209	-0.733	-1.267
H7	-0.391	1.348	-1.931
H8	1.264	0.851	-1.525
H9	0.391	-1.348	-1.931
H10	-1.264	-0.851	-1.525

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1758	1.3853	1.3853	2.2557	2.2557	3.1210	2.8265	3.1210	2.8265
O2	1.1758		2.2820	2.2820	3.3858	3.3858	4.2046	3.8691	4.2046	3.8691
O3	1.3853	2.2820		2.2468	1.3853	2.2829	2.0278	2.0339	3.1890	2.8215
O4	1.3853	2.2820	2.2468		2.2829	1.3853	3.1890	2.8215	2.0278	2.0339
C5	2.2557	3.3858	1.3853	2.2829		1.5240	1.0865	1.0921	2.1920	2.1781
C6	2.2557	3.3858	2.2829	1.3853	1.5240		2.1920	2.1781	1.0865	1.0921
H7	3.1210	4.2046	2.0278	3.1890	1.0865	2.1920		1.7752	2.8076	2.4007
H8	2.8265	3.8691	2.0339	2.8215	1.0921	2.1781	1.7752		2.4007	3.0472
H9	3.1210	4.2046	3.1890	2.0278	2.1920	1.0865	2.8076	2.4007		1.7752
H10	2.8265	3.8691	2.8215	2.0339	2.1781	1.0921	2.4007	3.0472	1.7752

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	109.009	C1	O4	C6	109.009
O2	C1	O3	125.812	O2	C1	O4	125.812
O3	C1	O4	108.375	O3	C5	C6	103.282
O3	C5	H7	109.649	O3	C5	H8	109.799
O4	C6	C5	103.282	O4	C6	H9	109.649
O4	C6	H10	109.799	C5	C6	H9	113.147
C5	C6	H10	111.660	C6	C5	H7	113.147
C6	C5	H8	111.660	H7	C5	H8	109.146
H9	C6	H10	109.146

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.318
2	O	-0.278
3	O	-0.177
4	O	-0.177
5	C	-0.119
6	C	-0.119
7	H	0.139
8	H	0.137
9	H	0.139
10	H	0.137

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	-4.962	4.962
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.154	0.296	0.000
y	0.296	-36.531	0.000
z	0.000	0.000	-35.802

Traceless
	x	y	z
x	4.012	0.296	0.000
y	0.296	-2.553	0.000
z	0.000	0.000	-1.459

Polar
3z²-r²	-2.919
x²-y²	4.377
xy	0.296
xz	0.000
yz	0.000

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

	x	y	z
x	4.761	0.158	0.000
y	0.158	5.594	0.000
z	0.000	0.000	7.779

<r²> (average value of r²) Å²

<r²>	126.330
(<r²>)^1/2	11.240

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

using model chemistry: B1B95/TZVP

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: B1B95/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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