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 BLYP/cc-pVDZ

	hartrees
Energy at 0K	-342.333248
Energy at 298.15K
HF Energy	-342.333248
Nuclear repulsion energy	241.909274

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 BLYP/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2956	2961	65.32
2	A₁	1856	1859	512.15
3	A₁	1474	1476	2.97
4	A₁	1330	1332	1.32
5	A₁	1109	1111	200.74
6	A₁	908	910	9.59
7	A₁	774	775	33.44
8	A₁	690	691	0.76
9	A₂	2976	2981	0.00
10	A₂	1193	1195	0.00
11	A₂	1119	1121	0.00
12	A₂	156i	157i	0.00
13	B₁	2999	3004	59.40
14	B₁	1207	1209	0.97
15	B₁	826	827	0.27
16	B₁	704	706	13.17
17	B₁	146	146	1.37
18	B₂	2948	2953	35.15
19	B₂	1463	1465	2.01
20	B₂	1346	1348	17.24
21	B₂	1103	1104	0.00
22	B₂	967	968	268.49
23	B₂	714	715	7.90
24	B₂	477	477	0.46

Unscaled Zero Point Vibrational Energy (zpe) 15563.6 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 15588.5 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 BLYP/cc-pVDZ

A	B	C
0.25444	0.12483	0.08656

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

Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.879
O2	0.000	0.000	2.078
O3	0.000	1.152	0.060
O4	0.000	-1.152	0.060
C5	0.000	0.783	-1.305
C6	0.000	-0.783	-1.305
H7	-0.901	1.203	-1.799
H8	0.901	1.203	-1.799
H9	0.901	-1.203	-1.799
H10	-0.901	-1.203	-1.799

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1991	1.4136	1.4136	2.3198	2.3198	3.0705	3.0705	3.0705	3.0705
O2	1.1991		2.3239	2.3239	3.4722	3.4722	4.1577	4.1577	4.1577	4.1577
O3	1.4136	2.3239		2.3039	1.4136	2.3673	2.0656	2.0656	3.1322	3.1322
O4	1.4136	2.3239	2.3039		2.3673	1.4136	3.1322	3.1322	2.0656	2.0656
C5	2.3198	3.4722	1.4136	2.3673		1.5653	1.1098	1.1098	2.2357	2.2357
C6	2.3198	3.4722	2.3673	1.4136	1.5653		2.2357	2.2357	1.1098	1.1098
H7	3.0705	4.1577	2.0656	3.1322	1.1098	2.2357		1.8011	3.0057	2.4063
H8	3.0705	4.1577	2.0656	3.1322	1.1098	2.2357	1.8011		2.4063	3.0057
H9	3.0705	4.1577	3.1322	2.0656	2.2357	1.1098	3.0057	2.4063		1.8011
H10	3.0705	4.1577	3.1322	2.0656	2.2357	1.1098	2.4063	3.0057	1.8011

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	110.276	C1	O4	C6	110.276
O2	C1	O3	125.421	O2	C1	O4	125.421
O3	C1	O4	109.158	O3	C5	C6	105.144
O3	C5	H7	109.298	O3	C5	H8	109.298
O4	C6	C5	105.144	O4	C6	H9	109.298
O4	C6	H10	109.298	C5	C6	H9	112.266
C5	C6	H10	112.266	C6	C5	H7	112.266
C6	C5	H8	112.266	H7	C5	H8	108.478
H9	C6	H10	108.478

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.246
2	O	-0.165
3	O	-0.217
4	O	-0.217
5	C	0.131
6	C	0.131
7	H	0.023
8	H	0.023
9	H	0.023
10	H	0.023

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	-4.403	4.403
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.197	0.000	0.000
y	0.000	-35.924	0.000
z	0.000	0.000	-35.417

Traceless
	x	y	z
x	3.474	0.000	0.000
y	0.000	-2.117	0.000
z	0.000	0.000	-1.357

Polar
3z²-r²	-2.714
x²-y²	3.727
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	4.368	0.000	0.000
y	0.000	5.447	0.000
z	0.000	0.000	7.800

<r²> (average value of r²) Å²

<r²>	131.779
(<r²>)^1/2	11.479

Conformer 2 (C2)

Jump to S1C1

Energy calculated at BLYP/cc-pVDZ

	hartrees
Energy at 0K	-342.333806
Energy at 298.15K	-342.339997
HF Energy	-342.333806
Nuclear repulsion energy	242.381526

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 BLYP/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3010	3014	23.81
2	A	2930	2935	33.40
3	A	1859	1862	500.35
4	A	1463	1465	3.17
5	A	1337	1339	5.64
6	A	1198	1200	11.25
7	A	1129	1131	46.57
8	A	1085	1087	135.82
9	A	913	914	5.41
10	A	768	770	36.53
11	A	688	689	0.97
12	A	124	124	0.33
13	B	3019	3024	35.87
14	B	2936	2940	63.46
15	B	1456	1458	2.82
16	B	1341	1343	14.99
17	B	1207	1209	3.00
18	B	1086	1087	3.56
19	B	964	966	232.12
20	B	851	852	24.93
21	B	712	713	14.15
22	B	662	663	3.31
23	B	476	477	0.65
24	B	153	154	1.28

Unscaled Zero Point Vibrational Energy (zpe) 15682.8 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 15707.9 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 BLYP/cc-pVDZ

A	B	C
0.25570	0.12519	0.08760

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

Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.875
O2	0.000	0.000	2.074
O3	0.000	1.152	0.050
O4	0.000	-1.152	0.050
C5	0.186	0.753	-1.296
C6	-0.186	-0.753	-1.296
H7	-0.468	1.360	-1.952
H8	1.246	0.919	-1.591
H9	0.468	-1.360	-1.952
H10	-1.246	-0.919	-1.591

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1987	1.4169	1.4169	2.3056	2.3056	3.1714	2.9115	3.1714	2.9115
O2	1.1987		2.3284	2.3284	3.4581	3.4581	4.2745	3.9780	4.2745	3.9780
O3	1.4169	2.3284		2.3046	1.4169	2.3407	2.0663	2.0737	3.2465	2.9219
O4	1.4169	2.3284	2.3046		2.3407	1.4169	3.2465	2.9219	2.0663	2.0737
C5	2.3056	3.4581	1.4169	2.3407		1.5516	1.1071	1.1127	2.2306	2.2217
C6	2.3056	3.4581	2.3407	1.4169	1.5516		2.2306	2.2217	1.1071	1.1127
H7	3.1714	4.2745	2.0663	3.2465	1.1071	2.2306		1.8063	2.8771	2.4360
H8	2.9115	3.9780	2.0737	2.9219	1.1127	2.2217	1.8063		2.4360	3.0975
H9	3.1714	4.2745	3.2465	2.0663	2.2306	1.1071	2.8771	2.4360		1.8063
H10	2.9115	3.9780	2.9219	2.0737	2.2217	1.1127	2.4360	3.0975	1.8063

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	108.903	C1	O4	C6	108.903
O2	C1	O3	125.585	O2	C1	O4	125.585
O3	C1	O4	108.829	O3	C5	C6	104.002
O3	C5	H7	109.288	O3	C5	H8	109.538
O4	C6	C5	104.002	O4	C6	H9	109.288
O4	C6	H10	109.538	C5	C6	H9	113.002
C5	C6	H10	111.944	C6	C5	H7	113.002
C6	C5	H8	111.944	H7	C5	H8	108.923
H9	C6	H10	108.923

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.245
2	O	-0.162
3	O	-0.220
4	O	-0.220
5	C	0.135
6	C	0.135
7	H	0.022
8	H	0.021
9	H	0.022
10	H	0.021

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	-4.360	4.360
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.277	0.134	0.000
y	0.134	-35.928	0.000
z	0.000	0.000	-35.256

Traceless
	x	y	z
x	3.316	0.134	0.000
y	0.134	-2.162	0.000
z	0.000	0.000	-1.154

Polar
3z²-r²	-2.308
x²-y²	3.652
xy	0.134
xz	0.000
yz	0.000

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

	x	y	z
x	4.466	0.170	0.000
y	0.170	5.393	0.000
z	0.000	0.000	7.767

<r²> (average value of r²) Å²

<r²>	130.817
(<r²>)^1/2	11.438

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

using model chemistry: BLYP/cc-pVDZ

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: BLYP/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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