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/CEP-31G*

	hartrees
Energy at 0K	-67.290058
Energy at 298.15K
HF Energy	-67.290058
Nuclear repulsion energy	131.226467

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/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3070	2964	86.10
2	A₁	1916	1851	639.16
3	A₁	1545	1492	2.22
4	A₁	1396	1348	1.70
5	A₁	1193	1152	245.61
6	A₁	941	909	10.33
7	A₁	813	785	33.28
8	A₁	709	685	1.60
9	A₂	3097	2991	0.00
10	A₂	1235	1193	0.00
11	A₂	1155	1115	0.00
12	A₂	164i	159i	0.00
13	B₁	3122	3015	76.64
14	B₁	1253	1210	1.07
15	B₁	844	815	0.11
16	B₁	739	713	22.03
17	B₁	130	126	2.49
18	B₂	3062	2957	33.60
19	B₂	1531	1479	3.59
20	B₂	1398	1351	17.34
21	B₂	1179	1138	1.80
22	B₂	1026	991	322.24
23	B₂	737	712	2.54
24	B₂	494	477	0.15

Unscaled Zero Point Vibrational Energy (zpe) 16209.8 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 15653.8 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/CEP-31G*

A	B	C
0.25604	0.12564	0.08711

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

Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.872
O2	0.000	0.000	2.074
O3	0.000	1.145	0.058
O4	0.000	-1.145	0.058
C5	0.000	0.785	-1.300
C6	0.000	-0.785	-1.300
H7	-0.898	1.202	-1.787
H8	0.898	1.202	-1.787
H9	0.898	-1.202	-1.787
H10	-0.898	-1.202	-1.787

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.2014	1.4055	1.4055	2.3104	2.3104	3.0535	3.0535	3.0535	3.0535
O2	1.2014		2.3186	2.3186	3.4645	3.4645	4.1422	4.1422	4.1422	4.1422
O3	1.4055	2.3186		2.2909	1.4055	2.3607	2.0527	2.0527	3.1178	3.1178
O4	1.4055	2.3186	2.2909		2.3607	1.4055	3.1178	3.1178	2.0527	2.0527
C5	2.3104	3.4645	1.4055	2.3607		1.5703	1.1029	1.1029	2.2341	2.2341
C6	2.3104	3.4645	2.3607	1.4055	1.5703		2.2341	2.2341	1.1029	1.1029
H7	3.0535	4.1422	2.0527	3.1178	1.1029	2.2341		1.7955	3.0004	2.4039
H8	3.0535	4.1422	2.0527	3.1178	1.1029	2.2341	1.7955		2.4039	3.0004
H9	3.0535	4.1422	3.1178	2.0527	2.2341	1.1029	3.0004	2.4039		1.7955
H10	3.0535	4.1422	3.1178	2.0527	2.2341	1.1029	2.4039	3.0004	1.7955

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	110.561	C1	O4	C6	110.561
O2	C1	O3	125.414	O2	C1	O4	125.414
O3	C1	O4	109.172	O3	C5	C6	104.853
O3	C5	H7	109.242	O3	C5	H8	109.242
O4	C6	C5	104.853	O4	C6	H9	109.242
O4	C6	H10	109.242	C5	C6	H9	112.205
C5	C6	H10	112.205	C6	C5	H7	112.205
C6	C5	H8	112.205	H7	C5	H8	108.970
H9	C6	H10	108.970

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.080
2	O	-0.057
3	O	-0.087
4	O	-0.087
5	C	-0.205
6	C	-0.205
7	H	0.180
8	H	0.180
9	H	0.180
10	H	0.180

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	-5.235	5.235
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.828	0.000	0.000
y	0.000	-36.430	0.000
z	0.000	0.000	-35.529

Traceless
	x	y	z
x	4.152	0.000	0.000
y	0.000	-2.752	0.000
z	0.000	0.000	-1.400

Polar
3z²-r²	-2.800
x²-y²	4.602
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	4.099	0.000	0.000
y	0.000	5.392	0.000
z	0.000	0.000	7.402

<r²> (average value of r²) Å²

<r²>	106.482
(<r²>)^1/2	10.319

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYP/CEP-31G*

	hartrees
Energy at 0K	-67.290529
Energy at 298.15K	-67.296744
HF Energy	-67.290529
Nuclear repulsion energy	131.473410

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/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3117	3010	25.31
2	A	3054	2949	51.57
3	A	1918	1853	624.64
4	A	1536	1483	2.80
5	A	1400	1352	5.86
6	A	1242	1200	12.52
7	A	1195	1154	173.34
8	A	1142	1103	52.42
9	A	941	909	5.13
10	A	809	781	36.38
11	A	707	683	2.01
12	A	101	98	0.51
13	B	3132	3024	55.52
14	B	3056	2951	57.78
15	B	1526	1474	4.43
16	B	1393	1346	15.24
17	B	1255	1212	3.20
18	B	1161	1121	3.12
19	B	1023	988	303.55
20	B	879	849	9.60
21	B	745	720	22.06
22	B	682	658	1.05
23	B	494	477	0.26
24	B	138	133	2.24

Unscaled Zero Point Vibrational Energy (zpe) 16322.6 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 15762.7 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/CEP-31G*

A	B	C
0.25719	0.12600	0.08808

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

Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.868
O2	0.000	0.000	2.070
O3	0.000	1.146	0.050
O4	0.000	-1.146	0.050
C5	0.179	0.759	-1.292
C6	-0.179	-0.759	-1.292
H7	-0.486	1.355	-1.936
H8	1.229	0.935	-1.589
H9	0.486	-1.355	-1.936
H10	-1.229	-0.935	-1.589

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.2013	1.4081	1.4081	2.2971	2.2971	3.1519	2.9023	3.1519	2.9023
O2	1.2013		2.3222	2.3222	3.4512	3.4512	4.2560	3.9712	4.2560	3.9712
O3	1.4081	2.3222		2.2911	1.4081	2.3364	2.0545	2.0592	3.2295	2.9195
O4	1.4081	2.3222	2.2911		2.3364	1.4081	3.2295	2.9195	2.0545	2.0592
C5	2.2971	3.4512	1.4081	2.3364		1.5590	1.1008	1.1053	2.2306	2.2223
C6	2.2971	3.4512	2.3364	1.4081	1.5590		2.2306	2.2223	1.1008	1.1053
H7	3.1519	4.2560	2.0545	3.2295	1.1008	2.2306		1.7997	2.8792	2.4322
H8	2.9023	3.9712	2.0592	2.9195	1.1053	2.2223	1.7997		2.4322	3.0884
H9	3.1519	4.2560	3.2295	2.0545	2.2306	1.1008	2.8792	2.4322		1.7997
H10	2.9023	3.9712	2.9195	2.0592	2.2223	1.1053	2.4322	3.0884	1.7997

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	109.309	C1	O4	C6	109.309
O2	C1	O3	125.556	O2	C1	O4	125.556
O3	C1	O4	108.889	O3	C5	C6	103.780
O3	C5	H7	109.335	O3	C5	H8	109.441
O4	C6	C5	103.780	O4	C6	H9	109.335
O4	C6	H10	109.441	C5	C6	H9	112.861
C5	C6	H10	111.920	C6	C5	H7	112.861
C6	C5	H8	111.920	H7	C5	H8	109.326
H9	C6	H10	109.326

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.083
2	O	-0.053
3	O	-0.095
4	O	-0.095
5	C	-0.200
6	C	-0.200
7	H	0.203
8	H	0.159
9	H	0.203
10	H	0.159

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	-5.185	5.185
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.888	0.210	0.000
y	0.210	-36.456	0.000
z	0.000	0.000	-35.371

Traceless
	x	y	z
x	4.026	0.210	0.000
y	0.210	-2.826	0.000
z	0.000	0.000	-1.199

Polar
3z²-r²	-2.398
x²-y²	4.568
xy	0.210
xz	0.000
yz	0.000

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

	x	y	z
x	4.190	0.179	0.000
y	0.179	5.334	0.000
z	0.000	0.000	7.389

<r²> (average value of r²) Å²

<r²>	105.765
(<r²>)^1/2	10.284

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

using model chemistry: B3LYP/CEP-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: B3LYP/CEP-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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