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 PBEPBE/6-31+G**

	hartrees
Energy at 0K	-342.042920
Energy at 298.15K
HF Energy	-342.042920
Nuclear repulsion energy	243.068695

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 PBEPBE/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2993	2959	60.96
2	A₁	1866	1844	590.45
3	A₁	1499	1482	1.19
4	A₁	1346	1331	0.12
5	A₁	1147	1134	216.47
6	A₁	925	914	7.90
7	A₁	796	787	36.89
8	A₁	695	687	0.57
9	A₂	3022	2988	0.00
10	A₂	1205	1192	0.00
11	A₂	1126	1114	0.00
12	A₂	175i	173i	0.00
13	B₁	3044	3009	37.59
14	B₁	1222	1208	1.41
15	B₁	836	827	0.15
16	B₁	711	703	16.09
17	B₁	143	141	2.02
18	B₂	2987	2953	24.01
19	B₂	1486	1469	4.17
20	B₂	1355	1339	11.81
21	B₂	1140	1127	2.28
22	B₂	989	978	309.80
23	B₂	719	711	5.12
24	B₂	479	473	0.49

Unscaled Zero Point Vibrational Energy (zpe) 15777.4 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 15597.5 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 PBEPBE/6-31+G**

A	B	C
0.25761	0.12574	0.08733

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

Geometric Data calculated at PBEPBE/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.873
O2	0.000	0.000	2.073
O3	0.000	1.144	0.057
O4	0.000	-1.144	0.057
C5	0.000	0.779	-1.300
C6	0.000	-0.779	-1.300
H7	-0.897	1.198	-1.786
H8	0.897	1.198	-1.786
H9	0.897	-1.198	-1.786
H10	-0.897	-1.198	-1.786

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.2001	1.4049	1.4049	2.3081	2.3081	3.0517	3.0517	3.0517	3.0517
O2	1.2001		2.3178	2.3178	3.4616	3.4616	4.1396	4.1396	4.1396	4.1396
O3	1.4049	2.3178		2.2874	1.4049	2.3532	2.0508	2.0508	3.1126	3.1126
O4	1.4049	2.3178	2.2874		2.3532	1.4049	3.1126	3.1126	2.0508	2.0508
C5	2.3081	3.4616	1.4049	2.3532		1.5580	1.1032	1.1032	2.2252	2.2252
C6	2.3081	3.4616	2.3532	1.4049	1.5580		2.2252	2.2252	1.1032	1.1032
H7	3.0517	4.1396	2.0508	3.1126	1.1032	2.2252		1.7935	2.9936	2.3969
H8	3.0517	4.1396	2.0508	3.1126	1.1032	2.2252	1.7935		2.3969	2.9936
H9	3.0517	4.1396	3.1126	2.0508	2.2252	1.1032	2.9936	2.3969		1.7935
H10	3.0517	4.1396	3.1126	2.0508	2.2252	1.1032	2.3969	2.9936	1.7935

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	110.461	C1	O4	C6	110.461
O2	C1	O3	125.506	O2	C1	O4	125.506
O3	C1	O4	108.988	O3	C5	C6	105.045
O3	C5	H7	109.111	O3	C5	H8	109.111
O4	C6	C5	105.045	O4	C6	H9	109.111
O4	C6	H10	109.111	C5	C6	H9	112.347
C5	C6	H10	112.347	C6	C5	H7	112.347
C6	C5	H8	112.347	H7	C5	H8	108.756
H9	C6	H10	108.756

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.611
2	O	-0.427
3	O	-0.301
4	O	-0.301
5	C	-0.143
6	C	-0.143
7	H	0.176
8	H	0.176
9	H	0.176
10	H	0.176

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	-5.048	5.048
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.706	0.000	0.000
y	0.000	-36.903	0.000
z	0.000	0.000	-36.431

Traceless
	x	y	z
x	3.962	0.000	0.000
y	0.000	-2.335	0.000
z	0.000	0.000	-1.627

Polar
3z²-r²	-3.254
x²-y²	4.198
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	5.000	0.000	0.000
y	0.000	6.339	0.000
z	0.000	0.000	8.652

<r²> (average value of r²) Å²

<r²>	131.291
(<r²>)^1/2	11.458

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBEPBE/6-31+G**

	hartrees
Energy at 0K	-342.043823
Energy at 298.15K	-342.050079
HF Energy	-342.043823
Nuclear repulsion energy	243.681770

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 PBEPBE/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3053	3019	18.23
2	A	2968	2934	32.23
3	A	1869	1848	572.14
4	A	1484	1467	1.38
5	A	1351	1336	3.75
6	A	1212	1198	16.82
7	A	1152	1139	113.09
8	A	1105	1093	80.02
9	A	930	919	3.31
10	A	790	781	40.42
11	A	692	685	0.81
12	A	148	146	0.60
13	B	3062	3027	20.37
14	B	2975	2941	47.29
15	B	1477	1460	5.76
16	B	1347	1332	9.66
17	B	1223	1209	4.21
18	B	1116	1104	3.35
19	B	984	973	267.40
20	B	867	857	23.89
21	B	723	715	16.55
22	B	658	650	1.95
23	B	479	474	0.72
24	B	153	151	1.75

Unscaled Zero Point Vibrational Energy (zpe) 15908.6 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 15727.2 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 PBEPBE/6-31+G**

A	B	C
0.25921	0.12623	0.08865

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

Geometric Data calculated at PBEPBE/6-31+G**

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	2.067
O3	0.000	1.144	0.046
O4	0.000	-1.144	0.046
C5	0.205	0.743	-1.289
C6	-0.205	-0.743	-1.289
H7	-0.416	1.363	-1.952
H8	1.270	0.880	-1.554
H9	0.416	-1.363	-1.952
H10	-1.270	-0.880	-1.554

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1997	1.4087	1.4087	2.2901	2.2901	3.1601	2.8724	3.1601	2.8724
O2	1.1997		2.3228	2.3228	3.4436	3.4436	4.2652	3.9370	4.2652	3.9370
O3	1.4087	2.3228		2.2883	1.4087	2.3204	2.0530	2.0596	3.2334	2.8755
O4	1.4087	2.3228	2.2883		2.3204	1.4087	3.2334	2.8755	2.0530	2.0596
C5	2.2901	3.4436	1.4087	2.3204		1.5411	1.1006	1.1063	2.2185	2.2088
C6	2.2901	3.4436	2.3204	1.4087	1.5411		2.2185	2.2088	1.1006	1.1063
H7	3.1601	4.2652	2.0530	3.2334	1.1006	2.2185		1.7992	2.8512	2.4332
H8	2.8724	3.9370	2.0596	2.8755	1.1063	2.2088	1.7992		2.4332	3.0902
H9	3.1601	4.2652	3.2334	2.0530	2.2185	1.1006	2.8512	2.4332		1.7992
H10	2.8724	3.9370	2.8755	2.0596	2.2088	1.1063	2.4332	3.0902	1.7992

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	108.748	C1	O4	C6	108.748
O2	C1	O3	125.691	O2	C1	O4	125.691
O3	C1	O4	108.618	O3	C5	C6	103.648
O3	C5	H7	109.181	O3	C5	H8	109.366
O4	C6	C5	103.648	O4	C6	H9	109.181
O4	C6	H10	109.366	C5	C6	H9	113.175
C5	C6	H10	112.047	C6	C5	H7	113.175
C6	C5	H8	112.047	H7	C5	H8	109.228
H9	C6	H10	109.228

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.622
2	O	-0.436
3	O	-0.301
4	O	-0.301
5	C	-0.147
6	C	-0.147
7	H	0.177
8	H	0.177
9	H	0.177
10	H	0.177

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	-4.985	4.985
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.809	0.302	0.000
y	0.302	-36.938	0.000
z	0.000	0.000	-36.192

Traceless
	x	y	z
x	3.756	0.302	0.000
y	0.302	-2.437	0.000
z	0.000	0.000	-1.319

Polar
3z²-r²	-2.637
x²-y²	4.129
xy	0.302
xz	0.000
yz	0.000

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

	x	y	z
x	5.163	0.176	0.000
y	0.176	6.310	0.000
z	0.000	0.000	8.626

<r²> (average value of r²) Å²

<r²>	130.096
(<r²>)^1/2	11.406

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

using model chemistry: PBEPBE/6-31+G**

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: PBEPBE/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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