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	-342.084369
Energy at 298.15K
HF Energy	-341.775359
Nuclear repulsion energy	244.847087

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	3104	3104	55.75
2	A₁	1942	1942	549.26
3	A₁	1586	1586	4.71
4	A₁	1420	1420	2.08
5	A₁	1212	1212	233.16
6	A₁	963	963	10.92
7	A₁	830	830	34.63
8	A₁	724	724	0.49
9	A₂	3137	3137	0.00
10	A₂	1268	1268	0.00
11	A₂	1188	1188	0.00
12	A₂	180i	180i	0.00
13	B₁	3158	3158	48.66
14	B₁	1282	1282	1.05
15	B₁	875	875	0.96
16	B₁	747	747	23.55
17	B₁	143	143	1.95
18	B₂	3097	3097	27.38
19	B₂	1572	1572	1.57
20	B₂	1430	1430	16.86
21	B₂	1201	1201	5.98
22	B₂	1050	1050	311.37
23	B₂	753	753	1.70
24	B₂	502	502	0.01

Unscaled Zero Point Vibrational Energy (zpe) 16501.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16501.9 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 B2PLYP/6-31G**

A	B	C
0.26166	0.12743	0.08855

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	0.868
O2	0.000	0.000	2.059
O3	0.000	1.134	0.057
O4	0.000	-1.134	0.057
C5	0.000	0.775	-1.291
C6	0.000	-0.775	-1.291
H7	-0.887	1.188	-1.776
H8	0.887	1.188	-1.776
H9	0.887	-1.188	-1.776
H10	-0.887	-1.188	-1.776

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1908	1.3946	1.3946	2.2942	2.2942	3.0313	3.0313	3.0313	3.0313
O2	1.1908		2.3013	2.3013	3.4386	3.4386	4.1115	4.1115	4.1115	4.1115
O3	1.3946	2.3013		2.2682	1.3946	2.3371	2.0367	2.0367	3.0879	3.0879
O4	1.3946	2.3013	2.2682		2.3371	1.3946	3.0879	3.0879	2.0367	2.0367
C5	2.2942	3.4386	1.3946	2.3371		1.5506	1.0916	1.0916	2.2078	2.2078
C6	2.2942	3.4386	2.3371	1.3946	1.5506		2.2078	2.2078	1.0916	1.0916
H7	3.0313	4.1115	2.0367	3.0879	1.0916	2.2078		1.7736	2.9642	2.3750
H8	3.0313	4.1115	2.0367	3.0879	1.0916	2.2078	1.7736		2.3750	2.9642
H9	3.0313	4.1115	3.0879	2.0367	2.2078	1.0916	2.9642	2.3750		1.7736
H10	3.0313	4.1115	3.0879	2.0367	2.2078	1.0916	2.3750	2.9642	1.7736

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	110.681	C1	O4	C6	110.681
O2	C1	O3	125.589	O2	C1	O4	125.589
O3	C1	O4	108.821	O3	C5	C6	104.908
O3	C5	H7	109.405	O3	C5	H8	109.405
O4	C6	C5	104.908	O4	C6	H9	109.405
O4	C6	H10	109.405	C5	C6	H9	112.187
C5	C6	H10	112.187	C6	C5	H7	112.187
C6	C5	H8	112.187	H7	C5	H8	108.656
H9	C6	H10	108.656

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.803
2	O	-0.426
3	O	-0.479
4	O	-0.479
5	C	0.027
6	C	0.027
7	H	0.132
8	H	0.132
9	H	0.132
10	H	0.132

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	-4.824	4.824
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.085	0.000	0.000
y	0.000	-36.236	0.000
z	0.000	0.000	-35.397

Traceless
	x	y	z
x	3.731	0.000	0.000
y	0.000	-2.495	0.000
z	0.000	0.000	-1.237

Polar
3z²-r²	-2.473
x²-y²	4.151
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	4.142	0.000	0.000
y	0.000	5.031	0.000
z	0.000	0.000	7.295

<r²> (average value of r²) Å²

<r²>	129.281
(<r²>)^1/2	11.370

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B2PLYP/6-31G**

	hartrees
Energy at 0K	-342.085270
Energy at 298.15K	-342.091660
HF Energy	-341.775788
Nuclear repulsion energy	245.459153

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	3162	3162	15.79
2	A	3084	3084	31.07
3	A	1944	1944	532.78
4	A	1572	1572	4.90
5	A	1426	1426	8.23
6	A	1274	1274	16.03
7	A	1215	1215	124.37
8	A	1168	1168	82.18
9	A	966	966	5.12
10	A	825	825	38.43
11	A	721	721	0.68
12	A	145	145	0.62
13	B	3173	3173	30.83
14	B	3088	3088	47.36
15	B	1564	1564	2.45
16	B	1424	1424	14.61
17	B	1283	1283	3.72
18	B	1178	1178	5.58
19	B	1046	1046	283.74
20	B	913	913	13.03
21	B	759	759	24.59
22	B	689	689	1.31
23	B	502	502	0.07
24	B	152	152	1.75

Unscaled Zero Point Vibrational Energy (zpe) 16635.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16635.6 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
0.26325	0.12792	0.08987

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	0.863
O2	0.000	0.000	2.054
O3	0.000	1.134	0.046
O4	0.000	-1.134	0.046
C5	0.203	0.740	-1.280
C6	-0.203	-0.740	-1.280
H7	-0.412	1.353	-1.938
H8	1.256	0.872	-1.548
H9	0.412	-1.353	-1.938
H10	-1.256	-0.872	-1.548

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1906	1.3981	1.3981	2.2766	2.2766	3.1380	2.8548	3.1380	2.8548
O2	1.1906		2.3062	2.3062	3.4212	3.4212	4.2350	3.9125	4.2350	3.9125
O3	1.3981	2.3062		2.2684	1.3981	2.3049	2.0379	2.0458	3.2079	2.8533
O4	1.3981	2.3062	2.2684		2.3049	1.3981	3.2079	2.8533	2.0379	2.0458
C5	2.2766	3.4212	1.3981	2.3049		1.5352	1.0893	1.0943	2.2039	2.1911
C6	2.2766	3.4212	2.3049	1.3981	1.5352		2.2039	2.1911	1.0893	1.0943
H7	3.1380	4.2350	2.0379	3.2079	1.0893	2.2039		1.7793	2.8282	2.4116
H8	2.8548	3.9125	2.0458	2.8533	1.0943	2.1911	1.7793		2.4116	3.0584
H9	3.1380	4.2350	3.2079	2.0379	2.2039	1.0893	2.8282	2.4116		1.7793
H10	2.8548	3.9125	2.8533	2.0458	2.1911	1.0943	2.4116	3.0584	1.7793

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	109.019	C1	O4	C6	109.019
O2	C1	O3	125.782	O2	C1	O4	125.782
O3	C1	O4	108.437	O3	C5	C6	103.486
O3	C5	H7	109.404	O3	C5	H8	109.741
O4	C6	C5	103.486	O4	C6	H9	109.404
O4	C6	H10	109.741	C5	C6	H9	113.128
C5	C6	H10	111.781	C6	C5	H7	113.128
C6	C5	H8	111.781	H7	C5	H8	109.141
H9	C6	H10	109.141

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.808
2	O	-0.427
3	O	-0.479
4	O	-0.479
5	C	0.025
6	C	0.025
7	H	0.134
8	H	0.130
9	H	0.134
10	H	0.130

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	-4.761	4.761
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.138	0.246	0.000
y	0.246	-36.261	0.000
z	0.000	0.000	-35.218

Traceless
	x	y	z
x	3.602	0.246	0.000
y	0.246	-2.583	0.000
z	0.000	0.000	-1.018

Polar
3z²-r²	-2.037
x²-y²	4.123
xy	0.246
xz	0.000
yz	0.000

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

	x	y	z
x	4.220	0.129	0.000
y	0.129	4.978	0.000
z	0.000	0.000	7.265

<r²> (average value of r²) Å²

<r²>	128.118
(<r²>)^1/2	11.319

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)