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 HSEh1PBE/6-31G

	hartrees
Energy at 0K	-341.920666
Energy at 298.15K
HF Energy	-341.920666
Nuclear repulsion energy	241.616237

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 HSEh1PBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3122	2987	33.30
2	A₁	1889	1807	540.03
3	A₁	1582	1514	0.15
4	A₁	1400	1339	0.50
5	A₁	1149	1099	190.29
6	A₁	959	917	13.29
7	A₁	794	759	37.26
8	A₁	708	677	1.08
9	A₂	3165	3027	0.00
10	A₂	1267	1212	0.00
11	A₂	1173	1123	0.00
12	A₂	162i	155i	0.00
13	B₁	3186	3048	32.53
14	B₁	1265	1211	0.64
15	B₁	883	845	0.17
16	B₁	710	679	29.63
17	B₁	145	139	4.95
18	B₂	3116	2980	20.99
19	B₂	1571	1503	3.80
20	B₂	1421	1359	0.40
21	B₂	1148	1099	5.24
22	B₂	971	929	314.66
23	B₂	746	714	3.42
24	B₂	483	462	0.39

Unscaled Zero Point Vibrational Energy (zpe) 16346.0 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 15636.6 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 HSEh1PBE/6-31G

A	B	C
0.25705	0.12321	0.08600

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

Geometric Data calculated at HSEh1PBE/6-31G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.891
O2	0.000	0.000	2.093
O3	0.000	1.148	0.055
O4	0.000	-1.148	0.055
C5	0.000	0.777	-1.316
C6	0.000	-0.777	-1.316
H7	-0.890	1.192	-1.793
H8	0.890	1.192	-1.793
H9	0.890	-1.192	-1.793
H10	-0.890	-1.192	-1.793

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.2024	1.4202	1.4202	2.3395	2.3395	3.0680	3.0680	3.0680	3.0680
O2	1.2024		2.3394	2.3394	3.4965	3.4965	4.1607	4.1607	4.1607	4.1607
O3	1.4202	2.3394		2.2963	1.4202	2.3634	2.0511	2.0511	3.1114	3.1114
O4	1.4202	2.3394	2.2963		2.3634	1.4202	3.1114	3.1114	2.0511	2.0511
C5	2.3395	3.4965	1.4202	2.3634		1.5541	1.0914	1.0914	2.2126	2.2126
C6	2.3395	3.4965	2.3634	1.4202	1.5541		2.2126	2.2126	1.0914	1.0914
H7	3.0680	4.1607	2.0511	3.1114	1.0914	2.2126		1.7797	2.9748	2.3838
H8	3.0680	4.1607	2.0511	3.1114	1.0914	2.2126	1.7797		2.3838	2.9748
H9	3.0680	4.1607	3.1114	2.0511	2.2126	1.0914	2.9748	2.3838		1.7797
H10	3.0680	4.1607	3.1114	2.0511	2.2126	1.0914	2.3838	2.9748	1.7797

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	110.905	C1	O4	C6	110.905
O2	C1	O3	126.054	O2	C1	O4	126.054
O3	C1	O4	107.892	O3	C5	C6	105.149
O3	C5	H7	108.798	O3	C5	H8	108.798
O4	C6	C5	105.149	O4	C6	H9	108.798
O4	C6	H10	108.798	C5	C6	H9	112.341
C5	C6	H10	112.341	C6	C5	H7	112.341
C6	C5	H8	112.341	H7	C5	H8	109.240
H9	C6	H10	109.240

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.732
2	O	-0.370
3	O	-0.496
4	O	-0.496
5	C	-0.103
6	C	-0.103
7	H	0.209
8	H	0.209
9	H	0.209
10	H	0.209

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	-5.512	5.512
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.201	0.000	0.000
y	0.000	-37.802	0.000
z	0.000	0.000	-35.367

Traceless
	x	y	z
x	4.383	0.000	0.000
y	0.000	-4.018	0.000
z	0.000	0.000	-0.365

Polar
3z²-r²	-0.731
x²-y²	5.601
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	3.838	0.000	0.000
y	0.000	4.899	0.000
z	0.000	0.000	7.470

<r²> (average value of r²) Å²

<r²>	132.617
(<r²>)^1/2	11.516

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31G

	hartrees
Energy at 0K	-341.921165
Energy at 298.15K	-341.927405
HF Energy	-341.921165
Nuclear repulsion energy	242.046529

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 HSEh1PBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3184	3046	6.78
2	A	3106	2971	20.65
3	A	1892	1810	525.64
4	A	1570	1502	0.19
5	A	1405	1344	0.70
6	A	1267	1212	17.54
7	A	1180	1129	20.58
8	A	1131	1082	151.75
9	A	965	923	9.49
10	A	789	754	39.35
11	A	705	674	1.39
12	A	103	99	0.77
13	B	3197	3058	21.63
14	B	3108	2973	34.28
15	B	1564	1496	5.14
16	B	1418	1356	0.37
17	B	1265	1210	1.71
18	B	1132	1083	5.48
19	B	974	932	253.82
20	B	901	862	48.62
21	B	722	690	27.96
22	B	692	662	4.54
23	B	484	463	0.51
24	B	151	144	4.54

Unscaled Zero Point Vibrational Energy (zpe) 16451.1 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 15737.1 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 HSEh1PBE/6-31G

A	B	C
0.25815	0.12355	0.08697

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

Geometric Data calculated at HSEh1PBE/6-31G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.887
O2	0.000	0.000	2.089
O3	0.000	1.149	0.046
O4	0.000	-1.149	0.046
C5	0.184	0.749	-1.308
C6	-0.184	-0.749	-1.308
H7	-0.469	1.348	-1.942
H8	1.226	0.916	-1.592
H9	0.469	-1.348	-1.942
H10	-1.226	-0.916	-1.592

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.2020	1.4236	1.4236	2.3259	2.3259	3.1681	2.9135	3.1681	2.9135
O2	1.2020		2.3437	2.3437	3.4829	3.4829	4.2757	3.9866	4.2757	3.9866
O3	1.4236	2.3437		2.2976	1.4236	2.3380	2.0519	2.0594	3.2255	2.9073
O4	1.4236	2.3437	2.2976		2.3380	1.4236	3.2255	2.9073	2.0519	2.0594
C5	2.3259	3.4829	1.4236	2.3380		1.5415	1.0893	1.0938	2.2086	2.2002
C6	2.3259	3.4829	2.3380	1.4236	1.5415		2.2086	2.2002	1.0893	1.0938
H7	3.1681	4.2757	2.0519	3.2255	1.0893	2.2086		1.7837	2.8539	2.4131
H8	2.9135	3.9866	2.0594	2.9073	1.0938	2.2002	1.7837		2.4131	3.0619
H9	3.1681	4.2757	3.2255	2.0519	2.2086	1.0893	2.8539	2.4131		1.7837
H10	2.9135	3.9866	2.9073	2.0594	2.2002	1.0938	2.4131	3.0619	1.7837

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	109.557	C1	O4	C6	109.557
O2	C1	O3	126.199	O2	C1	O4	126.199
O3	C1	O4	107.602	O3	C5	C6	104.024
O3	C5	H7	108.759	O3	C5	H8	109.086
O4	C6	C5	104.024	O4	C6	H9	108.759
O4	C6	H10	109.086	C5	C6	H9	113.055
C5	C6	H10	112.098	C6	C5	H7	113.055
C6	C5	H8	112.098	H7	C5	H8	109.583
H9	C6	H10	109.583

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.734
2	O	-0.370
3	O	-0.494
4	O	-0.494
5	C	-0.106
6	C	-0.106
7	H	0.211
8	H	0.207
9	H	0.211
10	H	0.207

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	-5.445	5.445
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.235	0.326	0.000
y	0.326	-37.841	0.000
z	0.000	0.000	-35.218

Traceless
	x	y	z
x	4.295	0.326	0.000
y	0.326	-4.115	0.000
z	0.000	0.000	-0.180

Polar
3z²-r²	-0.361
x²-y²	5.607
xy	0.326
xz	0.000
yz	0.000

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

	x	y	z
x	3.907	0.110	0.000
y	0.110	4.857	0.000
z	0.000	0.000	7.451

<r²> (average value of r²) Å²

<r²>	131.716
(<r²>)^1/2	11.477

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

using model chemistry: HSEh1PBE/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: HSEh1PBE/6-31G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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