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/LANL2DZ

	hartrees
Energy at 0K	-342.334980
Energy at 298.15K
HF Energy	-342.334980
Nuclear repulsion energy	239.471982

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3107	2986	61.88
2	A₁	1820	1750	573.23
3	A₁	1555	1495	0.03
4	A₁	1383	1330	1.08
5	A₁	1115	1072	190.11
6	A₁	941	905	14.65
7	A₁	753	724	34.25
8	A₁	685	658	0.53
9	A₂	3151	3029	0.00
10	A₂	1240	1192	0.00
11	A₂	1158	1113	0.00
12	A₂	150i	144i	0.00
13	B₁	3175	3051	47.29
14	B₁	1242	1194	0.98
15	B₁	866	832	0.06
16	B₁	693	666	30.24
17	B₁	140	134	5.78
18	B₂	3097	2977	23.68
19	B₂	1544	1484	5.22
20	B₂	1399	1345	0.01
21	B₂	1114	1070	6.50
22	B₂	915	879	317.35
23	B₂	722	694	9.09
24	B₂	463	445	0.84

Unscaled Zero Point Vibrational Energy (zpe) 16063.6 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 15440.3 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/LANL2DZ

A	B	C
0.25279	0.12083	0.08439

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

Geometric Data calculated at B3LYP/LANL2DZ

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	1.159	0.055
O4	0.000	-1.159	0.055
C5	0.000	0.784	-1.330
C6	0.000	-0.784	-1.330
H7	-0.894	1.198	-1.806
H8	0.894	1.198	-1.806
H9	0.894	-1.198	-1.806
H10	-0.894	-1.198	-1.806

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.2111	1.4351	1.4351	2.3657	2.3657	3.0923	3.0923	3.0923	3.0923
O2	1.2111		2.3617	2.3617	3.5313	3.5313	4.1936	4.1936	4.1936	4.1936
O3	1.4351	2.3617		2.3172	1.4351	2.3857	2.0642	2.0642	3.1325	3.1325
O4	1.4351	2.3617	2.3172		2.3857	1.4351	3.1325	3.1325	2.0642	2.0642
C5	2.3657	3.5313	1.4351	2.3857		1.5674	1.0934	1.0934	2.2250	2.2250
C6	2.3657	3.5313	2.3857	1.4351	1.5674		2.2250	2.2250	1.0934	1.0934
H7	3.0923	4.1936	2.0642	3.1325	1.0934	2.2250		1.7870	2.9889	2.3958
H8	3.0923	4.1936	2.0642	3.1325	1.0934	2.2250	1.7870		2.3958	2.9889
H9	3.0923	4.1936	3.1325	2.0642	2.2250	1.0934	2.9889	2.3958		1.7870
H10	3.0923	4.1936	3.1325	2.0642	2.2250	1.0934	2.3958	2.9889	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	111.022	C1	O4	C6	111.022
O2	C1	O3	126.165	O2	C1	O4	126.165
O3	C1	O4	107.670	O3	C5	C6	105.143
O3	C5	H7	108.690	O3	C5	H8	108.690
O4	C6	C5	105.143	O4	C6	H9	108.690
O4	C6	H10	108.690	C5	C6	H9	112.259
C5	C6	H10	112.259	C6	C5	H7	112.259
C6	C5	H8	112.259	H7	C5	H8	109.602
H9	C6	H10	109.602

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	0.339
2	O	-0.190
3	O	-0.272
4	O	-0.272
5	C	-0.259
6	C	-0.259
7	H	0.228
8	H	0.228
9	H	0.228
10	H	0.228

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	-5.770	5.770
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.239	0.000	0.000
y	0.000	-38.255	0.000
z	0.000	0.000	-35.717

Traceless
	x	y	z
x	4.746	0.000	0.000
y	0.000	-4.277	0.000
z	0.000	0.000	-0.469

Polar
3z²-r²	-0.939
x²-y²	6.016
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	3.843	0.000	0.000
y	0.000	5.119	0.000
z	0.000	0.000	7.625

<r²> (average value of r²) Å²

<r²>	134.812
(<r²>)^1/2	11.611

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYP/LANL2DZ

	hartrees
Energy at 0K	-342.335293
Energy at 298.15K	-342.341383
HF Energy	-342.335293
Nuclear repulsion energy	239.771755

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3165	3042	10.85
2	A	3095	2974	43.78
3	A	1823	1753	562.05
4	A	1546	1486	0.01
5	A	1386	1332	0.03
6	A	1241	1193	14.38
7	A	1164	1118	11.41
8	A	1102	1059	164.69
9	A	945	908	11.71
10	A	749	720	36.05
11	A	682	656	0.79
12	A	83	80	0.67
13	B	3182	3058	35.95
14	B	3093	2973	38.47
15	B	1539	1480	6.72
16	B	1397	1343	0.18
17	B	1241	1193	1.75
18	B	1101	1059	6.49
19	B	924	888	213.05
20	B	872	838	97.93
21	B	700	673	28.79
22	B	684	658	6.38
23	B	463	445	0.95
24	B	146	140	5.33

Unscaled Zero Point Vibrational Energy (zpe) 16160.9 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 15533.8 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/LANL2DZ

A	B	C
0.25349	0.12109	0.08512

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

Geometric Data calculated at B3LYP/LANL2DZ

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	2.109
O3	0.000	1.160	0.048
O4	0.000	-1.160	0.048
C5	0.166	0.761	-1.324
C6	-0.166	-0.761	-1.324
H7	-0.521	1.342	-1.943
H8	1.199	0.959	-1.629
H9	0.521	-1.342	-1.943
H10	-1.199	-0.959	-1.629

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.2106	1.4381	1.4381	2.3552	2.3552	3.1852	2.9573	3.1852	2.9573
O2	1.2106		2.3651	2.3651	3.5205	3.5205	4.3001	4.0411	4.3001	4.0411
O3	1.4381	2.3651		2.3190	1.4381	2.3660	2.0656	2.0711	3.2393	2.9558
O4	1.4381	2.3651	2.3190		2.3660	1.4381	3.2393	2.9558	2.0656	2.0711
C5	2.3552	3.5205	1.4381	2.3660		1.5578	1.0919	1.0955	2.2211	2.2168
C6	2.3552	3.5205	2.3660	1.4381	1.5578		2.2211	2.2168	1.0919	1.0955
H7	3.1852	4.3001	2.0656	3.2393	1.0919	2.2211		1.7901	2.8799	2.4196
H8	2.9573	4.0411	2.0711	2.9558	1.0955	2.2168	1.7901		2.4196	3.0709
H9	3.1852	4.3001	3.2393	2.0656	2.2211	1.0919	2.8799	2.4196		1.7901
H10	2.9573	4.0411	2.9558	2.0711	2.2168	1.0955	2.4196	3.0709	1.7901

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	109.933	C1	O4	C6	109.933
O2	C1	O3	126.268	O2	C1	O4	126.268
O3	C1	O4	107.463	O3	C5	C6	104.251
O3	C5	H7	108.685	O3	C5	H8	108.914
O4	C6	C5	104.251	O4	C6	H9	108.685
O4	C6	H10	108.914	C5	C6	H9	112.731
C5	C6	H10	112.163	C6	C5	H7	112.731
C6	C5	H8	112.163	H7	C5	H8	109.847
H9	C6	H10	109.847

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	0.338
2	O	-0.185
3	O	-0.274
4	O	-0.274
5	C	-0.258
6	C	-0.258
7	H	0.230
8	H	0.225
9	H	0.230
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	-5.717	5.717
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.266	0.325	0.000
y	0.325	-38.304	0.000
z	0.000	0.000	-35.582

Traceless
	x	y	z
x	4.678	0.325	0.000
y	0.325	-4.380	0.000
z	0.000	0.000	-0.297

Polar
3z²-r²	-0.595
x²-y²	6.039
xy	0.325
xz	0.000
yz	0.000

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

	x	y	z
x	3.899	0.112	0.000
y	0.112	5.086	0.000
z	0.000	0.000	7.622

<r²> (average value of r²) Å²

<r²>	134.116
(<r²>)^1/2	11.581

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

using model chemistry: B3LYP/LANL2DZ

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/LANL2DZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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