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 TPSSh/TZVP

	hartrees
Energy at 0K	-342.528444
Energy at 298.15K
HF Energy	-342.528444
Nuclear repulsion energy	244.841263

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 TPSSh/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3055	2944	60.76
2	A₁	1907	1838	618.81
3	A₁	1560	1503	1.86
4	A₁	1396	1345	0.33
5	A₁	1174	1131	237.69
6	A₁	937	903	10.45
7	A₁	808	779	39.83
8	A₁	712	687	0.96
9	A₂	3079	2968	0.00
10	A₂	1248	1203	0.00
11	A₂	1170	1128	0.00
12	A₂	182i	175i	0.00
13	B₁	3103	2990	47.45
14	B₁	1266	1220	1.29
15	B₁	852	821	0.52
16	B₁	736	709	21.11
17	B₁	136	131	2.25
18	B₂	3048	2937	27.01
19	B₂	1546	1490	3.16
20	B₂	1408	1357	13.92
21	B₂	1165	1123	0.15
22	B₂	1005	969	320.60
23	B₂	735	708	6.73
24	B₂	496	478	0.53

Unscaled Zero Point Vibrational Energy (zpe) 16179.3 cm^-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 15592.0 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 TPSSh/TZVP

A	B	C
0.26082	0.12770	0.08860

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

Geometric Data calculated at TPSSh/TZVP

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.870
O2	0.000	0.000	2.054
O3	0.000	1.136	0.058
O4	0.000	-1.136	0.058
C5	0.000	0.776	-1.291
C6	0.000	-0.776	-1.291
H7	-0.889	1.188	-1.773
H8	0.889	1.188	-1.773
H9	0.889	-1.188	-1.773
H10	-0.889	-1.188	-1.773

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1843	1.3967	1.3967	2.2963	2.2963	3.0310	3.0310	3.0310	3.0310
O2	1.1843		2.2970	2.2970	3.4344	3.4344	4.1048	4.1048	4.1048	4.1048
O3	1.3967	2.2970		2.2728	1.3967	2.3404	2.0361	2.0361	3.0896	3.0896
O4	1.3967	2.2970	2.2728		2.3404	1.3967	3.0896	3.0896	2.0361	2.0361
C5	2.2963	3.4344	1.3967	2.3404		1.5517	1.0919	1.0919	2.2088	2.2088
C6	2.2963	3.4344	2.3404	1.3967	1.5517		2.2088	2.2088	1.0919	1.0919
H7	3.0310	4.1048	2.0361	3.0896	1.0919	2.2088		1.7783	2.9676	2.3758
H8	3.0310	4.1048	2.0361	3.0896	1.0919	2.2088	1.7783		2.3758	2.9676
H9	3.0310	4.1048	3.0896	2.0361	2.2088	1.0919	2.9676	2.3758		1.7783
H10	3.0310	4.1048	3.0896	2.0361	2.2088	1.0919	2.3758	2.9676	1.7783

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	110.587	C1	O4	C6	110.587
O2	C1	O3	125.546	O2	C1	O4	125.546
O3	C1	O4	108.908	O3	C5	C6	104.959
O3	C5	H7	109.192	O3	C5	H8	109.192
O4	C6	C5	104.959	O4	C6	H9	109.192
O4	C6	H10	109.192	C5	C6	H9	112.169
C5	C6	H10	112.169	C6	C5	H7	112.169
C6	C5	H8	112.169	H7	C5	H8	109.032
H9	C6	H10	109.032

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.291
2	O	-0.273
3	O	-0.178
4	O	-0.178
5	C	-0.079
6	C	-0.079
7	H	0.124
8	H	0.124
9	H	0.124
10	H	0.124

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	-5.565	5.565
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	4.702	0.000	0.000
y	0.000	5.816	0.000
z	0.000	0.000	8.091

<r²> (average value of r²) Å²

<r²>	129.464
(<r²>)^1/2	11.378

Conformer 2 (C2)

Jump to S1C1

Energy calculated at TPSSh/TZVP

	hartrees
Energy at 0K	-342.529364
Energy at 298.15K	-342.535705
HF Energy	-342.529364
Nuclear repulsion energy	245.474083

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 TPSSh/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3111	2998	20.15
2	A	3029	2919	30.48
3	A	1910	1841	601.94
4	A	1546	1490	2.37
5	A	1402	1351	4.77
6	A	1256	1211	15.91
7	A	1186	1143	87.67
8	A	1141	1099	126.14
9	A	944	910	4.71
10	A	803	774	43.30
11	A	711	685	1.35
12	A	144	139	0.58
13	B	3120	3007	26.70
14	B	3035	2925	51.40
15	B	1538	1482	4.91
16	B	1402	1351	12.13
17	B	1267	1221	4.28
18	B	1145	1104	3.83
19	B	1004	968	268.54
20	B	885	853	33.12
21	B	749	722	21.35
22	B	667	643	2.48
23	B	497	479	0.78
24	B	148	143	1.90

Unscaled Zero Point Vibrational Energy (zpe) 16320.0 cm^-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 15727.6 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 TPSSh/TZVP

A	B	C
0.26254	0.12819	0.08994

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

Geometric Data calculated at TPSSh/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.865
O2	0.000	0.000	2.049
O3	0.000	1.136	0.047
O4	0.000	-1.136	0.047
C5	0.205	0.740	-1.281
C6	-0.205	-0.740	-1.281
H7	-0.410	1.355	-1.937
H8	1.260	0.869	-1.542
H9	0.410	-1.355	-1.937
H10	-1.260	-0.869	-1.542

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1840	1.4002	1.4002	2.2786	2.2786	3.1390	2.8525	3.1390	2.8525
O2	1.1840		2.3022	2.3022	3.4167	3.4167	4.2296	3.9036	4.2296	3.9036
O3	1.4002	2.3022		2.2726	1.4002	2.3072	2.0373	2.0452	3.2106	2.8522
O4	1.4002	2.3022	2.2726		2.3072	1.4002	3.2106	2.8522	2.0373	2.0452
C5	2.2786	3.4167	1.4002	2.3072		1.5352	1.0896	1.0949	2.2045	2.1918
C6	2.2786	3.4167	2.3072	1.4002	1.5352		2.2045	2.1918	1.0896	1.0949
H7	3.1390	4.2296	2.0373	3.2106	1.0896	2.2045		1.7837	2.8308	2.4135
H8	2.8525	3.9036	2.0452	2.8522	1.0949	2.1918	1.7837		2.4135	3.0619
H9	3.1390	4.2296	3.2106	2.0373	2.2045	1.0896	2.8308	2.4135		1.7837
H10	2.8525	3.9036	2.8522	2.0452	2.1918	1.0949	2.4135	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	108.907	C1	O4	C6	108.907
O2	C1	O3	125.755	O2	C1	O4	125.755
O3	C1	O4	108.491	O3	C5	C6	103.528
O3	C5	H7	109.188	O3	C5	H8	109.495
O4	C6	C5	103.528	O4	C6	H9	109.188
O4	C6	H10	109.495	C5	C6	H9	113.159
C5	C6	H10	111.793	C6	C5	H7	113.159
C6	C5	H8	111.793	H7	C5	H8	109.474
H9	C6	H10	109.474

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.292
2	O	-0.267
3	O	-0.180
4	O	-0.180
5	C	-0.080
6	C	-0.080
7	H	0.128
8	H	0.120
9	H	0.128
10	H	0.120

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	-5.533	5.533
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	4.822	0.164	0.000
y	0.164	5.776	0.000
z	0.000	0.000	8.035

<r²> (average value of r²) Å²

<r²>	128.269
(<r²>)^1/2	11.326

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

using model chemistry: TPSSh/TZVP

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: TPSSh/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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