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 PBE1PBE/6-31G*

	hartrees
Energy at 0K	-342.028554
Energy at 298.15K
HF Energy	-342.028554
Nuclear repulsion energy	246.231001

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 PBE1PBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3093	2940	52.46
2	A₁	1987	1888	598.22
3	A₁	1577	1498	3.33
4	A₁	1418	1347	1.83
5	A₁	1250	1188	237.92
6	A₁	973	924	8.56
7	A₁	862	820	30.38
8	A₁	733	697	0.86
9	A₂	3122	2967	0.00
10	A₂	1267	1204	0.00
11	A₂	1183	1124	0.00
12	A₂	175i	166i	0.00
13	B₁	3144	2988	46.26
14	B₁	1284	1220	0.88
15	B₁	871	828	0.75
16	B₁	764	726	23.60
17	B₁	145	138	1.69
18	B₂	3086	2933	27.65
19	B₂	1563	1486	3.24
20	B₂	1431	1360	18.86
21	B₂	1235	1174	9.73
22	B₂	1083	1030	314.99
23	B₂	763	726	0.65
24	B₂	512	486	0.01

Unscaled Zero Point Vibrational Energy (zpe) 16586.6 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 15762.3 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 PBE1PBE/6-31G*

A	B	C
0.26430	0.12905	0.08965

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

Geometric Data calculated at PBE1PBE/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.861
O2	0.000	0.000	2.047
O3	0.000	1.126	0.057
O4	0.000	-1.126	0.057
C5	0.000	0.774	-1.281
C6	0.000	-0.774	-1.281
H7	-0.889	1.189	-1.769
H8	0.889	1.189	-1.769
H9	0.889	-1.189	-1.769
H10	-0.889	-1.189	-1.769

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1854	1.3836	1.3836	2.2778	2.2778	3.0197	3.0197	3.0197	3.0197
O2	1.1854		2.2862	2.2862	3.4165	3.4165	4.0937	4.0937	4.0937	4.0937
O3	1.3836	2.2862		2.2515	1.3836	2.3233	2.0311	2.0311	3.0788	3.0788
O4	1.3836	2.2862	2.2515		2.3233	1.3836	3.0788	3.0788	2.0311	2.0311
C5	2.2778	3.4165	1.3836	2.3233		1.5471	1.0952	1.0952	2.2086	2.2086
C6	2.2778	3.4165	2.3233	1.3836	1.5471		2.2086	2.2086	1.0952	1.0952
H7	3.0197	4.0937	2.0311	3.0788	1.0952	2.2086		1.7770	2.9683	2.3776
H8	3.0197	4.0937	2.0311	3.0788	1.0952	2.2086	1.7770		2.3776	2.9683
H9	3.0197	4.0937	3.0788	2.0311	2.2086	1.0952	2.9683	2.3776		1.7770
H10	3.0197	4.0937	3.0788	2.0311	2.2086	1.0952	2.3776	2.9683	1.7770

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	110.799	C1	O4	C6	110.799
O2	C1	O3	125.547	O2	C1	O4	125.547
O3	C1	O4	108.906	O3	C5	C6	104.748
O3	C5	H7	109.501	O3	C5	H8	109.501
O4	C6	C5	104.748	O4	C6	H9	109.501
O4	C6	H10	109.501	C5	C6	H9	112.283
C5	C6	H10	112.283	C6	C5	H7	112.283
C6	C5	H8	112.283	H7	C5	H8	108.444
H9	C6	H10	108.444

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.816
2	O	-0.440
3	O	-0.459
4	O	-0.459
5	C	-0.120
6	C	-0.120
7	H	0.195
8	H	0.195
9	H	0.195
10	H	0.195

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	-4.843	4.843
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.798	0.000	0.000
y	0.000	-35.821	0.000
z	0.000	0.000	-35.273

Traceless
	x	y	z
x	3.749	0.000	0.000
y	0.000	-2.285	0.000
z	0.000	0.000	-1.464

Polar
3z²-r²	-2.928
x²-y²	4.023
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	4.144	0.000	0.000
y	0.000	4.984	0.000
z	0.000	0.000	7.153

<r²> (average value of r²) Å²

<r²>	127.909
(<r²>)^1/2	11.310

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBE1PBE/6-31G*

	hartrees
Energy at 0K	-342.029236
Energy at 298.15K	-342.035627
HF Energy	-342.029236
Nuclear repulsion energy	246.770668

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 PBE1PBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3151	2994	16.25
2	A	3072	2919	28.50
3	A	1990	1891	582.36
4	A	1564	1486	3.61
5	A	1423	1352	7.81
6	A	1274	1211	30.32
7	A	1244	1182	169.34
8	A	1171	1113	28.49
9	A	974	926	3.46
10	A	858	816	33.84
11	A	731	695	1.04
12	A	128	121	0.53
13	B	3161	3004	28.76
14	B	3077	2924	47.76
15	B	1555	1478	4.38
16	B	1425	1354	16.78
17	B	1288	1224	3.51
18	B	1209	1149	7.41
19	B	1077	1023	297.04
20	B	914	868	4.89
21	B	774	736	24.84
22	B	698	663	0.70
23	B	512	487	0.02
24	B	153	145	1.53

Unscaled Zero Point Vibrational Energy (zpe) 16709.9 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 15879.5 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 PBE1PBE/6-31G*

A	B	C
0.26568	0.12951	0.09083

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

Geometric Data calculated at PBE1PBE/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.856
O2	0.000	0.000	2.041
O3	0.000	1.126	0.047
O4	0.000	-1.126	0.047
C5	0.190	0.743	-1.272
C6	-0.190	-0.743	-1.272
H7	-0.445	1.348	-1.924
H8	1.240	0.897	-1.555
H9	0.445	-1.348	-1.924
H10	-1.240	-0.897	-1.555

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1850	1.3868	1.3868	2.2623	2.2623	3.1215	2.8561	3.1215	2.8561
O2	1.1850		2.2903	2.2903	3.4010	3.4010	4.2116	3.9086	4.2116	3.9086
O3	1.3868	2.2903		2.2522	1.3868	2.2953	2.0325	2.0388	3.1941	2.8629
O4	1.3868	2.2903	2.2522		2.2953	1.3868	3.1941	2.8629	2.0325	2.0388
C5	2.2623	3.4010	1.3868	2.2953		1.5333	1.0928	1.0979	2.2045	2.1938
C6	2.2623	3.4010	2.2953	1.3868	1.5333		2.2045	2.1938	1.0928	1.0979
H7	3.1215	4.2116	2.0325	3.1941	1.0928	2.2045		1.7823	2.8386	2.4096
H8	2.8561	3.9086	2.0388	2.8629	1.0979	2.1938	1.7823		2.4096	3.0601
H9	3.1215	4.2116	3.1941	2.0325	2.2045	1.0928	2.8386	2.4096		1.7823
H10	2.8561	3.9086	2.8629	2.0388	2.1938	1.0979	2.4096	3.0601	1.7823

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	109.304	C1	O4	C6	109.304
O2	C1	O3	125.705	O2	C1	O4	125.705
O3	C1	O4	108.590	O3	C5	C6	103.521
O3	C5	H7	109.541	O3	C5	H8	109.739
O4	C6	C5	103.521	O4	C6	H9	109.541
O4	C6	H10	109.739	C5	C6	H9	113.096
C5	C6	H10	111.914	C6	C5	H7	113.096
C6	C5	H8	111.914	H7	C5	H8	108.890
H9	C6	H10	108.890

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.821
2	O	-0.441
3	O	-0.459
4	O	-0.459
5	C	-0.122
6	C	-0.122
7	H	0.199
8	H	0.192
9	H	0.199
10	H	0.192

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	-4.788	4.788
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.853	0.206	0.000
y	0.206	-35.837	0.000
z	0.000	0.000	-35.105

Traceless
	x	y	z
x	3.618	0.206	0.000
y	0.206	-2.359	0.000
z	0.000	0.000	-1.260

Polar
3z²-r²	-2.520
x²-y²	3.985
xy	0.206
xz	0.000
yz	0.000

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

	x	y	z
x	4.217	0.131	0.000
y	0.131	4.935	0.000
z	0.000	0.000	7.124

<r²> (average value of r²) Å²

<r²>	126.886
(<r²>)^1/2	11.264

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

using model chemistry: PBE1PBE/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: PBE1PBE/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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