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 B3LYP/SDD

	hartrees
Energy at 0K	-342.336186
Energy at 298.15K
HF Energy	-342.336186
Nuclear repulsion energy	239.457224

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 B3LYP/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3107	2986	62.42
2	A₁	1822	1751	576.31
3	A₁	1555	1495	0.03
4	A₁	1383	1330	1.07
5	A₁	1114	1071	191.10
6	A₁	941	904	14.65
7	A₁	753	724	34.49
8	A₁	685	658	0.50
9	A₂	3151	3029	0.00
10	A₂	1239	1191	0.00
11	A₂	1158	1113	0.00
12	A₂	149i	144i	0.00
13	B₁	3175	3052	47.68
14	B₁	1242	1194	0.97
15	B₁	865	832	0.06
16	B₁	693	666	30.65
17	B₁	140	135	5.75
18	B₂	3097	2977	23.94
19	B₂	1544	1484	5.19
20	B₂	1399	1345	0.00
21	B₂	1112	1069	6.27
22	B₂	914	879	318.73
23	B₂	722	694	9.14
24	B₂	463	445	0.83

Unscaled Zero Point Vibrational Energy (zpe) 16061.3 cm^-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 15439.8 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 B3LYP/SDD

A	B	C
0.25282	0.12080	0.08437

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

Geometric Data calculated at B3LYP/SDD

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.902
O2	0.000	0.000	2.113
O3	0.000	1.158	0.055
O4	0.000	-1.158	0.055
C5	0.000	0.784	-1.331
C6	0.000	-0.784	-1.331
H7	-0.893	1.198	-1.806
H8	0.893	1.198	-1.806
H9	0.893	-1.198	-1.806
H10	-0.893	-1.198	-1.806

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.2113	1.4351	1.4351	2.3661	2.3661	3.0927	3.0927	3.0927	3.0927
O2	1.2113		2.3620	2.3620	3.5318	3.5318	4.1942	4.1942	4.1942	4.1942
O3	1.4351	2.3620		2.3169	1.4351	2.3857	2.0643	2.0643	3.1325	3.1325
O4	1.4351	2.3620	2.3169		2.3857	1.4351	3.1325	3.1325	2.0643	2.0643
C5	2.3661	3.5318	1.4351	2.3857		1.5676	1.0935	1.0935	2.2253	2.2253
C6	2.3661	3.5318	2.3857	1.4351	1.5676		2.2253	2.2253	1.0935	1.0935
H7	3.0927	4.1942	2.0643	3.1325	1.0935	2.2253		1.7870	2.9891	2.3961
H8	3.0927	4.1942	2.0643	3.1325	1.0935	2.2253	1.7870		2.3961	2.9891
H9	3.0927	4.1942	3.1325	2.0643	2.2253	1.0935	2.9891	2.3961		1.7870
H10	3.0927	4.1942	3.1325	2.0643	2.2253	1.0935	2.3961	2.9891	1.7870

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	111.045	C1	O4	C6	111.045
O2	C1	O3	126.176	O2	C1	O4	126.176
O3	C1	O4	107.647	O3	C5	C6	105.132
O3	C5	H7	108.695	O3	C5	H8	108.695
O4	C6	C5	105.132	O4	C6	H9	108.695
O4	C6	H10	108.695	C5	C6	H9	112.263
C5	C6	H10	112.263	C6	C5	H7	112.263
C6	C5	H8	112.263	H7	C5	H8	109.597
H9	C6	H10	109.597

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)

Number	Element	Mulliken
1	C	0.338
2	O	-0.186
3	O	-0.273
4	O	-0.273
5	C	-0.253
6	C	-0.253
7	H	0.225
8	H	0.225
9	H	0.225
10	H	0.225

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	-5.762	5.762
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.241	0.000	0.000
y	0.000	-38.261	0.000
z	0.000	0.000	-35.713

Traceless
	x	y	z
x	4.746	0.000	0.000
y	0.000	-4.284	0.000
z	0.000	0.000	-0.462

Polar
3z²-r²	-0.925
x²-y²	6.020
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	3.855	0.000	0.000
y	0.000	5.125	0.000
z	0.000	0.000	7.633

<r²> (average value of r²) Å²

<r²>	134.832
(<r²>)^1/2	11.612

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYP/SDD

	hartrees
Energy at 0K	-342.336484
Energy at 298.15K	-342.342571
HF Energy	-342.336484
Nuclear repulsion energy	239.752042

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 B3LYP/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3165	3043	10.99
2	A	3095	2975	44.31
3	A	1825	1754	565.12
4	A	1546	1486	0.01
5	A	1386	1332	0.02
6	A	1240	1192	14.24
7	A	1163	1118	11.09
8	A	1101	1059	166.02
9	A	944	907	11.81
10	A	749	720	36.30
11	A	682	656	0.75
12	A	81	77	0.66
13	B	3182	3058	36.32
14	B	3093	2973	38.69
15	B	1539	1480	6.67
16	B	1397	1342	0.16
17	B	1240	1192	1.72
18	B	1100	1058	6.32
19	B	923	888	215.90
20	B	871	837	96.45
21	B	699	672	29.03
22	B	684	658	6.60
23	B	463	445	0.93
24	B	146	141	5.31

Unscaled Zero Point Vibrational Energy (zpe) 16157.1 cm^-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 15531.8 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 B3LYP/SDD

A	B	C
0.25351	0.12105	0.08509

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

Geometric Data calculated at B3LYP/SDD

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.899
O2	0.000	0.000	2.110
O3	0.000	1.159	0.048
O4	0.000	-1.159	0.048
C5	0.164	0.762	-1.324
C6	-0.164	-0.762	-1.324
H7	-0.525	1.342	-1.942
H8	1.197	0.962	-1.631
H9	0.525	-1.342	-1.942
H10	-1.197	-0.962	-1.631

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.2108	1.4381	1.4381	2.3557	2.3557	3.1848	2.9592	3.1848	2.9592
O2	1.2108		2.3654	2.3654	3.5212	3.5212	4.2997	4.0434	4.2997	4.0434
O3	1.4381	2.3654		2.3187	1.4381	2.3664	2.0655	2.0711	3.2386	2.9580
O4	1.4381	2.3654	2.3187		2.3664	1.4381	3.2386	2.9580	2.0655	2.0711
C5	2.3557	3.5212	1.4381	2.3664		1.5582	1.0919	1.0955	2.2215	2.2172
C6	2.3557	3.5212	2.3664	1.4381	1.5582		2.2215	2.2172	1.0919	1.0955
H7	3.1848	4.2997	2.0655	3.2386	1.0919	2.2215		1.7900	2.8814	2.4195
H8	2.9592	4.0434	2.0711	2.9580	1.0955	2.2172	1.7900		2.4195	3.0705
H9	3.1848	4.2997	3.2386	2.0655	2.2215	1.0919	2.8814	2.4195		1.7900
H10	2.9592	4.0434	2.9580	2.0711	2.2172	1.0955	2.4195	3.0705	1.7900

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	109.975	C1	O4	C6	109.975
O2	C1	O3	126.278	O2	C1	O4	126.278
O3	C1	O4	107.445	O3	C5	C6	104.259
O3	C5	H7	108.684	O3	C5	H8	108.917
O4	C6	C5	104.259	O4	C6	H9	108.684
O4	C6	H10	108.917	C5	C6	H9	112.732
C5	C6	H10	112.166	C6	C5	H7	112.732
C6	C5	H8	112.166	H7	C5	H8	109.837
H9	C6	H10	109.837

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)

Number	Element	Mulliken
1	C	0.337
2	O	-0.181
3	O	-0.275
4	O	-0.275
5	C	-0.253
6	C	-0.253
7	H	0.227
8	H	0.223
9	H	0.227
10	H	0.223

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	-5.710	5.710
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.267	0.322	0.000
y	0.322	-38.308	0.000
z	0.000	0.000	-35.583

Traceless
	x	y	z
x	4.678	0.322	0.000
y	0.322	-4.383	0.000
z	0.000	0.000	-0.295

Polar
3z²-r²	-0.591
x²-y²	6.041
xy	0.322
xz	0.000
yz	0.000

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

	x	y	z
x	3.909	0.112	0.000
y	0.112	5.093	0.000
z	0.000	0.000	7.630

<r²> (average value of r²) Å²

<r²>	134.149
(<r²>)^1/2	11.582

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

using model chemistry: B3LYP/SDD

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: B3LYP/SDD

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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