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 B3PW91/6-311G*

	hartrees
Energy at 0K	-342.351862
Energy at 298.15K
HF Energy	-342.351862
Nuclear repulsion energy	246.159352

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3065	2951	64.78
2	A₁	1956	1883	631.47
3	A₁	1562	1504	1.34
4	A₁	1407	1354	0.72
5	A₁	1216	1171	241.98
6	A₁	958	922	9.30
7	A₁	841	810	34.30
8	A₁	728	700	0.96
9	A₂	3090	2975	0.00
10	A₂	1264	1216	0.00
11	A₂	1175	1132	0.00
12	A₂	172i	166i	0.00
13	B₁	3114	2997	57.44
14	B₁	1282	1235	1.36
15	B₁	865	833	0.55
16	B₁	766	737	23.09
17	B₁	142	137	1.85
18	B₂	3058	2944	32.79
19	B₂	1549	1491	4.66
20	B₂	1416	1364	14.70
21	B₂	1204	1159	1.38
22	B₂	1042	1003	331.19
23	B₂	755	727	3.45
24	B₂	513	493	0.09

Unscaled Zero Point Vibrational Energy (zpe) 16397.4 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 15785.7 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 B3PW91/6-311G*

A	B	C
0.26374	0.12909	0.08959

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.864
O2	0.000	0.000	2.044
O3	0.000	1.128	0.058
O4	0.000	-1.128	0.058
C5	0.000	0.773	-1.283
C6	0.000	-0.773	-1.283
H7	-0.888	1.190	-1.767
H8	0.888	1.190	-1.767
H9	0.888	-1.190	-1.767
H10	-0.888	-1.190	-1.767

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1794	1.3865	1.3865	2.2823	2.2823	3.0212	3.0212	3.0212	3.0212
O2	1.1794		2.2839	2.2839	3.4154	3.4154	4.0897	4.0897	4.0897	4.0897
O3	1.3865	2.2839		2.2553	1.3865	2.3262	2.0301	2.0301	3.0801	3.0801
O4	1.3865	2.2839	2.2553		2.3262	1.3865	3.0801	3.0801	2.0301	2.0301
C5	2.2823	3.4154	1.3865	2.3262		1.5469	1.0934	1.0934	2.2082	2.2082
C6	2.2823	3.4154	2.3262	1.3865	1.5469		2.2082	2.2082	1.0934	1.0934
H7	3.0212	4.0897	2.0301	3.0801	1.0934	2.2082		1.7753	2.9685	2.3792
H8	3.0212	4.0897	2.0301	3.0801	1.0934	2.2082	1.7753		2.3792	2.9685
H9	3.0212	4.0897	3.0801	2.0301	2.2082	1.0934	2.9685	2.3792		1.7753
H10	3.0212	4.0897	3.0801	2.0301	2.2082	1.0934	2.3792	2.9685	1.7753

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	110.781	C1	O4	C6	110.781
O2	C1	O3	125.581	O2	C1	O4	125.581
O3	C1	O4	108.838	O3	C5	C6	104.800
O3	C5	H7	109.325	O3	C5	H8	109.325
O4	C6	C5	104.800	O4	C6	H9	109.325
O4	C6	H10	109.325	C5	C6	H9	112.370
C5	C6	H10	112.370	C6	C5	H7	112.370
C6	C5	H8	112.370	H7	C5	H8	108.547
H9	C6	H10	108.547

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.517
2	O	-0.313
3	O	-0.295
4	O	-0.295
5	C	-0.271
6	C	-0.271
7	H	0.232
8	H	0.232
9	H	0.232
10	H	0.232

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	-4.874	4.874
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.850	0.000	0.000
y	0.000	-36.268	0.000
z	0.000	0.000	-35.537

Traceless
	x	y	z
x	4.053	0.000	0.000
y	0.000	-2.574	0.000
z	0.000	0.000	-1.479

Polar
3z²-r²	-2.957
x²-y²	4.418
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	4.253	0.000	0.000
y	0.000	5.206	0.000
z	0.000	0.000	7.354

<r²> (average value of r²) Å²

<r²>	128.108
(<r²>)^1/2	11.318

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-342.352527
Energy at 298.15K	-342.358906
HF Energy	-342.352527
Nuclear repulsion energy	246.694051

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3119	3002	22.72
2	A	3041	2927	33.43
3	A	1958	1885	615.71
4	A	1549	1491	1.66
5	A	1411	1359	5.44
6	A	1268	1221	17.74
7	A	1216	1170	165.21
8	A	1160	1116	50.89
9	A	960	924	3.93
10	A	837	806	37.77
11	A	726	699	1.18
12	A	129	124	0.54
13	B	3129	3013	35.78
14	B	3046	2932	58.57
15	B	1540	1483	6.22
16	B	1410	1357	12.99
17	B	1284	1236	4.48
18	B	1182	1138	3.41
19	B	1038	999	300.17
20	B	901	867	14.94
21	B	774	746	24.21
22	B	693	667	1.49
23	B	512	493	0.19
24	B	150	144	1.70

Unscaled Zero Point Vibrational Energy (zpe) 16516.1 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 15900.0 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 B3PW91/6-311G*

A	B	C
0.26523	0.12950	0.09076

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.860
O2	0.000	0.000	2.039
O3	0.000	1.128	0.048
O4	0.000	-1.128	0.048
C5	0.189	0.743	-1.274
C6	-0.189	-0.743	-1.274
H7	-0.446	1.348	-1.922
H8	1.237	0.899	-1.555
H9	0.446	-1.348	-1.922
H10	-1.237	-0.899	-1.555

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1792	1.3896	1.3896	2.2673	2.2673	3.1235	2.8586	3.1235	2.8586
O2	1.1792		2.2883	2.2883	3.4004	3.4004	4.2080	3.9062	4.2080	3.9062
O3	1.3896	2.2883		2.2553	1.3896	2.2982	2.0319	2.0379	3.1953	2.8650
O4	1.3896	2.2883	2.2553		2.2982	1.3896	3.1953	2.8650	2.0319	2.0379
C5	2.2673	3.4004	1.3896	2.2982		1.5331	1.0910	1.0963	2.2042	2.1928
C6	2.2673	3.4004	2.2982	1.3896	1.5331		2.2042	2.1928	1.0910	1.0963
H7	3.1235	4.2080	2.0319	3.1953	1.0910	2.2042		1.7805	2.8402	2.4102
H8	2.8586	3.9062	2.0379	2.8650	1.0963	2.1928	1.7805		2.4102	3.0584
H9	3.1235	4.2080	3.1953	2.0319	2.2042	1.0910	2.8402	2.4102		1.7805
H10	2.8586	3.9062	2.8650	2.0379	2.1928	1.0963	2.4102	3.0584	1.7805

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	109.335	C1	O4	C6	109.335
O2	C1	O3	125.755	O2	C1	O4	125.755
O3	C1	O4	108.489	O3	C5	C6	103.581
O3	C5	H7	109.407	O3	C5	H8	109.564
O4	C6	C5	103.581	O4	C6	H9	109.407
O4	C6	H10	109.564	C5	C6	H9	113.203
C5	C6	H10	111.948	C6	C5	H7	113.203
C6	C5	H8	111.948	H7	C5	H8	108.978
H9	C6	H10	108.978

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.518
2	O	-0.310
3	O	-0.295
4	O	-0.295
5	C	-0.273
6	C	-0.273
7	H	0.235
8	H	0.229
9	H	0.235
10	H	0.229

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	-4.819	4.819
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.938	0.169	0.000
y	0.169	-36.270	0.000
z	0.000	0.000	-35.357

Traceless
	x	y	z
x	3.876	0.169	0.000
y	0.169	-2.623	0.000
z	0.000	0.000	-1.253

Polar
3z²-r²	-2.505
x²-y²	4.332
xy	0.169
xz	0.000
yz	0.000

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

	x	y	z
x	4.350	0.154	0.000
y	0.154	5.159	0.000
z	0.000	0.000	7.319

<r²> (average value of r²) Å²

<r²>	127.103
(<r²>)^1/2	11.274

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

using model chemistry: B3PW91/6-311G*

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: B3PW91/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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