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 B3PW91/6-31G**

	hartrees
Energy at 0K	-342.271683
Energy at 298.15K
HF Energy	-342.271683
Nuclear repulsion energy	245.623026

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 B3PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3069	2941	56.14
2	A₁	1967	1886	585.25
3	A₁	1558	1493	3.23
4	A₁	1402	1344	1.30
5	A₁	1226	1175	232.68
6	A₁	958	918	8.35
7	A₁	847	812	30.78
8	A₁	727	696	0.86
9	A₂	3099	2970	0.00
10	A₂	1253	1201	0.00
11	A₂	1171	1122	0.00
12	A₂	170i	163i	0.00
13	B₁	3120	2990	47.69
14	B₁	1271	1218	0.79
15	B₁	865	829	0.57
16	B₁	755	723	22.78
17	B₁	146	140	1.74
18	B₂	3062	2935	28.73
19	B₂	1544	1480	3.12
20	B₂	1414	1356	17.90
21	B₂	1212	1162	6.58
22	B₂	1063	1018	313.50
23	B₂	755	724	1.17
24	B₂	506	485	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16410.0 cm^-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 15727.4 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 B3PW91/6-31G**

A	B	C
0.26305	0.12838	0.08918

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

Geometric Data calculated at B3PW91/6-31G**

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	2.052
O3	0.000	1.129	0.057
O4	0.000	-1.129	0.057
C5	0.000	0.775	-1.285
C6	0.000	-0.775	-1.285
H7	-0.888	1.189	-1.773
H8	0.888	1.189	-1.773
H9	0.888	-1.189	-1.773
H10	-0.888	-1.189	-1.773

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1872	1.3880	1.3880	2.2846	2.2846	3.0267	3.0267	3.0267	3.0267
O2	1.1872		2.2919	2.2919	3.4253	3.4253	4.1029	4.1029	4.1029	4.1029
O3	1.3880	2.2919		2.2584	1.3880	2.3295	2.0356	2.0356	3.0847	3.0847
O4	1.3880	2.2919	2.2584		2.3295	1.3880	3.0847	3.0847	2.0356	2.0356
C5	2.2846	3.4253	1.3880	2.3295		1.5499	1.0952	1.0952	2.2104	2.2104
C6	2.2846	3.4253	2.3295	1.3880	1.5499		2.2104	2.2104	1.0952	1.0952
H7	3.0267	4.1029	2.0356	3.0847	1.0952	2.2104		1.7766	2.9689	2.3786
H8	3.0267	4.1029	2.0356	3.0847	1.0952	2.2104	1.7766		2.3786	2.9689
H9	3.0267	4.1029	3.0847	2.0356	2.2104	1.0952	2.9689	2.3786		1.7766
H10	3.0267	4.1029	3.0847	2.0356	2.2104	1.0952	2.3786	2.9689	1.7766

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	110.772	C1	O4	C6	110.772
O2	C1	O3	125.558	O2	C1	O4	125.558
O3	C1	O4	108.884	O3	C5	C6	104.786
O3	C5	H7	109.556	O3	C5	H8	109.556
O4	C6	C5	104.786	O4	C6	H9	109.556
O4	C6	H10	109.556	C5	C6	H9	112.232
C5	C6	H10	112.232	C6	C5	H7	112.232
C6	C5	H8	112.232	H7	C5	H8	108.405
H9	C6	H10	108.405

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.813
2	O	-0.442
3	O	-0.464
4	O	-0.464
5	C	-0.025
6	C	-0.025
7	H	0.152
8	H	0.152
9	H	0.152
10	H	0.152

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	-4.842	4.842
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.758	0.000	0.000
y	0.000	-35.734	0.000
z	0.000	0.000	-35.181

Traceless
	x	y	z
x	3.700	0.000	0.000
y	0.000	-2.265	0.000
z	0.000	0.000	-1.435

Polar
3z²-r²	-2.870
x²-y²	3.977
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	4.196	0.000	0.000
y	0.000	5.069	0.000
z	0.000	0.000	7.280

<r²> (average value of r²) Å²

<r²>	128.394
(<r²>)^1/2	11.331

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3PW91/6-31G**

	hartrees
Energy at 0K	-342.272286
Energy at 298.15K	-342.278649
HF Energy	-342.272286
Nuclear repulsion energy	246.131734

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 B3PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3126	2996	16.80
2	A	3049	2922	31.63
3	A	1970	1888	570.59
4	A	1546	1482	3.52
5	A	1407	1349	6.19
6	A	1260	1208	23.52
7	A	1222	1171	165.46
8	A	1158	1110	35.04
9	A	960	920	3.60
10	A	843	808	34.22
11	A	724	694	1.04
12	A	122	117	0.48
13	B	3136	3005	30.35
14	B	3053	2926	48.85
15	B	1537	1473	4.13
16	B	1409	1350	15.85
17	B	1274	1221	3.13
18	B	1189	1140	5.48
19	B	1057	1013	294.38
20	B	903	866	6.47
21	B	764	733	23.91
22	B	694	665	0.78
23	B	506	485	0.04
24	B	153	147	1.58

Unscaled Zero Point Vibrational Energy (zpe) 16530.7 cm^-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 15843.0 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 B3PW91/6-31G**

A	B	C
0.26439	0.12879	0.09029

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

Geometric Data calculated at B3PW91/6-31G**

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	2.047
O3	0.000	1.129	0.048
O4	0.000	-1.129	0.048
C5	0.186	0.745	-1.276
C6	-0.186	-0.745	-1.276
H7	-0.456	1.345	-1.926
H8	1.232	0.907	-1.566
H9	0.456	-1.345	-1.926
H10	-1.232	-0.907	-1.566

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1870	1.3910	1.3910	2.2700	2.2700	3.1269	2.8683	3.1269	2.8683
O2	1.1870		2.2960	2.2960	3.4106	3.4106	4.2189	3.9237	4.2189	3.9237
O3	1.3910	2.2960		2.2589	1.3910	2.3028	2.0370	2.0430	3.1981	2.8757
O4	1.3910	2.2960	2.2589		2.3028	1.3910	3.1981	2.8757	2.0370	2.0430
C5	2.2700	3.4106	1.3910	2.3028		1.5366	1.0928	1.0978	2.2060	2.1966
C6	2.2700	3.4106	2.3028	1.3910	1.5366		2.2060	2.1966	1.0928	1.0978
H7	3.1269	4.2189	2.0370	3.1981	1.0928	2.2060		1.7814	2.8413	2.4088
H8	2.8683	3.9237	2.0430	2.8757	1.0978	2.1966	1.7814		2.4088	3.0598
H9	3.1269	4.2189	3.1981	2.0370	2.2060	1.0928	2.8413	2.4088		1.7814
H10	2.8683	3.9237	2.8757	2.0430	2.1966	1.0978	2.4088	3.0598	1.7814

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	109.359	C1	O4	C6	109.359
O2	C1	O3	125.715	O2	C1	O4	125.715
O3	C1	O4	108.571	O3	C5	C6	103.620
O3	C5	H7	109.610	O3	C5	H8	109.786
O4	C6	C5	103.620	O4	C6	H9	109.610
O4	C6	H10	109.786	C5	C6	H9	112.980
C5	C6	H10	111.904	C6	C5	H7	112.980
C6	C5	H8	111.904	H7	C5	H8	108.817
H9	C6	H10	108.817

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.818
2	O	-0.443
3	O	-0.465
4	O	-0.465
5	C	-0.027
6	C	-0.027
7	H	0.154
8	H	0.150
9	H	0.154
10	H	0.150

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	-4.789	4.789
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.803	0.218	0.000
y	0.218	-35.757	0.000
z	0.000	0.000	-35.021

Traceless
	x	y	z
x	3.586	0.218	0.000
y	0.218	-2.345	0.000
z	0.000	0.000	-1.241

Polar
3z²-r²	-2.482
x²-y²	3.954
xy	0.218
xz	0.000
yz	0.000

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

	x	y	z
x	4.267	0.132	0.000
y	0.132	5.020	0.000
z	0.000	0.000	7.253

<r²> (average value of r²) Å²

<r²>	127.423
(<r²>)^1/2	11.288

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

using model chemistry: B3PW91/6-31G**

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: B3PW91/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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