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	-342.062162
Energy at 298.15K
HF Energy	-342.062162
Nuclear repulsion energy	246.157709

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	3082	2941	54.70
2	A₁	1984	1894	599.89
3	A₁	1562	1490	3.23
4	A₁	1408	1344	1.55
5	A₁	1244	1187	237.89
6	A₁	967	923	8.74
7	A₁	859	820	30.92
8	A₁	733	699	0.83
9	A₂	3113	2971	0.00
10	A₂	1258	1200	0.00
11	A₂	1175	1122	0.00
12	A₂	174i	166i	0.00
13	B₁	3134	2991	45.76
14	B₁	1276	1218	0.83
15	B₁	867	828	0.69
16	B₁	763	728	23.60
17	B₁	146	139	1.69
18	B₂	3075	2935	27.70
19	B₂	1548	1477	3.70
20	B₂	1420	1356	19.37
21	B₂	1229	1172	8.76
22	B₂	1077	1028	313.86
23	B₂	762	727	0.82
24	B₂	511	487	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16509.2 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 15754.8 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 HSEh1PBE/6-31G**

A	B	C
0.26429	0.12893	0.08958

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	0.862
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	-1.282
C6	0.000	-0.774	-1.282
H7	-0.888	1.187	-1.771
H8	0.888	1.187	-1.771
H9	0.888	-1.187	-1.771
H10	-0.888	-1.187	-1.771

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1852	1.3843	1.3843	2.2791	2.2791	3.0216	3.0216	3.0216	3.0216
O2	1.1852		2.2868	2.2868	3.4178	3.4178	4.0959	4.0959	4.0959	4.0959
O3	1.3843	2.2868		2.2521	1.3843	2.3239	2.0329	2.0329	3.0791	3.0791
O4	1.3843	2.2868	2.2521		2.3239	1.3843	3.0791	3.0791	2.0329	2.0329
C5	2.2791	3.4178	1.3843	2.3239		1.5472	1.0949	1.0949	2.2074	2.2074
C6	2.2791	3.4178	2.3239	1.3843	1.5472		2.2074	2.2074	1.0949	1.0949
H7	3.0216	4.0959	2.0329	3.0791	1.0949	2.2074		1.7758	2.9652	2.3746
H8	3.0216	4.0959	2.0329	3.0791	1.0949	2.2074	1.7758		2.3746	2.9652
H9	3.0216	4.0959	3.0791	2.0329	2.2074	1.0949	2.9652	2.3746		1.7758
H10	3.0216	4.0959	3.0791	2.0329	2.2074	1.0949	2.3746	2.9652	1.7758

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	110.816	C1	O4	C6	110.816
O2	C1	O3	125.566	O2	C1	O4	125.566
O3	C1	O4	108.867	O3	C5	C6	104.750
O3	C5	H7	109.620	O3	C5	H8	109.620
O4	C6	C5	104.750	O4	C6	H9	109.620
O4	C6	H10	109.620	C5	C6	H9	112.202
C5	C6	H10	112.202	C6	C5	H7	112.202
C6	C5	H8	112.202	H7	C5	H8	108.382
H9	C6	H10	108.382

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.814
2	O	-0.440
3	O	-0.466
4	O	-0.466
5	C	-0.026
6	C	-0.026
7	H	0.152
8	H	0.152
9	H	0.152
10	H	0.152

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	-4.836	4.836
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.808	0.000	0.000
y	0.000	-35.799	0.000
z	0.000	0.000	-35.264

Traceless
	x	y	z
x	3.724	0.000	0.000
y	0.000	-2.264	0.000
z	0.000	0.000	-1.460

Polar
3z²-r²	-2.921
x²-y²	3.992
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	4.186	0.000	0.000
y	0.000	5.034	0.000
z	0.000	0.000	7.221

<r²> (average value of r²) Å²

<r²>	127.979
(<r²>)^1/2	11.313

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31G**

	hartrees
Energy at 0K	-342.062847
Energy at 298.15K	-342.069243
HF Energy	-342.062847
Nuclear repulsion energy	246.694773

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	3139	2996	16.03
2	A	3061	2921	30.54
3	A	1988	1897	584.12
4	A	1549	1478	3.57
5	A	1413	1349	7.24
6	A	1266	1208	31.18
7	A	1237	1181	169.35
8	A	1163	1110	27.53
9	A	969	924	3.51
10	A	855	816	34.58
11	A	730	697	1.02
12	A	128	122	0.52
13	B	3149	3005	28.58
14	B	3065	2925	47.54
15	B	1540	1469	4.84
16	B	1414	1350	17.20
17	B	1280	1222	3.53
18	B	1203	1148	6.76
19	B	1071	1022	295.36
20	B	910	868	5.39
21	B	773	737	24.87
22	B	696	665	0.69
23	B	511	487	0.02
24	B	153	146	1.52

Unscaled Zero Point Vibrational Energy (zpe) 16630.3 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 15870.3 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 HSEh1PBE/6-31G**

A	B	C
0.26568	0.12937	0.09076

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	0.857
O2	0.000	0.000	2.042
O3	0.000	1.126	0.047
O4	0.000	-1.126	0.047
C5	0.190	0.743	-1.273
C6	-0.190	-0.743	-1.273
H7	-0.444	1.346	-1.926
H8	1.239	0.896	-1.557
H9	0.444	-1.346	-1.926
H10	-1.239	-0.896	-1.557

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1849	1.3875	1.3875	2.2637	2.2637	3.1236	2.8581	3.1236	2.8581
O2	1.1849		2.2911	2.2911	3.4023	3.4023	4.2139	3.9109	4.2139	3.9109
O3	1.3875	2.2911		2.2528	1.3875	2.2959	2.0346	2.0404	3.1943	2.8633
O4	1.3875	2.2911	2.2528		2.2959	1.3875	3.1943	2.8633	2.0346	2.0404
C5	2.2637	3.4023	1.3875	2.2959		1.5332	1.0924	1.0976	2.2030	2.1927
C6	2.2637	3.4023	2.2959	1.3875	1.5332		2.2030	2.1927	1.0924	1.0976
H7	3.1236	4.2139	2.0346	3.1943	1.0924	2.2030		1.7808	2.8344	2.4068
H8	2.8581	3.9109	2.0404	2.8633	1.0976	2.1927	1.7808		2.4068	3.0578
H9	3.1236	4.2139	3.1943	2.0346	2.2030	1.0924	2.8344	2.4068		1.7808
H10	2.8581	3.9109	2.8633	2.0404	2.1927	1.0976	2.4068	3.0578	1.7808

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	109.320	C1	O4	C6	109.320
O2	C1	O3	125.727	O2	C1	O4	125.727
O3	C1	O4	108.547	O3	C5	C6	103.529
O3	C5	H7	109.680	O3	C5	H8	109.832
O4	C6	C5	103.529	O4	C6	H9	109.680
O4	C6	H10	109.832	C5	C6	H9	113.009
C5	C6	H10	111.853	C6	C5	H7	113.009
C6	C5	H8	111.853	H7	C5	H8	108.816
H9	C6	H10	108.816

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.819
2	O	-0.441
3	O	-0.466
4	O	-0.466
5	C	-0.028
6	C	-0.028
7	H	0.155
8	H	0.150
9	H	0.155
10	H	0.150

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	-4.780	4.780
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.859	0.218	0.000
y	0.218	-35.820	0.000
z	0.000	0.000	-35.094

Traceless
	x	y	z
x	3.597	0.218	0.000
y	0.218	-2.343	0.000
z	0.000	0.000	-1.254

Polar
3z²-r²	-2.509
x²-y²	3.960
xy	0.218
xz	0.000
yz	0.000

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

	x	y	z
x	4.260	0.133	0.000
y	0.133	4.983	0.000
z	0.000	0.000	7.193

<r²> (average value of r²) Å²

<r²>	126.958
(<r²>)^1/2	11.268

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)