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 HF/6-31G*

	hartrees
Energy at 0K	-340.528512
Energy at 298.15K
HF Energy	-340.528512
Nuclear repulsion energy	248.964862

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 HF/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3258	2927	60.16
2	A₁	2126	1910	822.50
3	A₁	1708	1535	8.21
4	A₁	1555	1397	7.03
5	A₁	1371	1232	317.84
6	A₁	1026	922	16.43
7	A₁	929	835	32.95
8	A₁	791	711	1.70
9	A₂	3280	2947	0.00
10	A₂	1381	1241	0.00
11	A₂	1292	1161	0.00
12	A₂	185i	167i	0.00
13	B₁	3304	2969	71.60
14	B₁	1394	1252	3.13
15	B₁	932	837	5.60
16	B₁	865	777	49.00
17	B₁	132	118	1.82
18	B₂	3246	2917	37.24
19	B₂	1694	1523	2.51
20	B₂	1569	1410	32.65
21	B₂	1343	1207	8.67
22	B₂	1190	1069	363.75
23	B₂	828	744	0.00
24	B₂	557	501	0.52

Unscaled Zero Point Vibrational Energy (zpe) 17792.2 cm^-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 15986.3 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 HF/6-31G*

A	B	C
0.27012	0.13179	0.09157

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

Geometric Data calculated at HF/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.857
O2	0.000	0.000	2.023
O3	0.000	1.109	0.056
O4	0.000	-1.109	0.056
C5	0.000	0.772	-1.269
C6	0.000	-0.772	-1.269
H7	-0.878	1.184	-1.749
H8	0.878	1.184	-1.749
H9	0.878	-1.184	-1.749
H10	-0.878	-1.184	-1.749

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1652	1.3678	1.3678	2.2627	2.2627	2.9941	2.9941	2.9941	2.9941
O2	1.1652		2.2572	2.2572	3.3814	3.3814	4.0491	4.0491	4.0491	4.0491
O3	1.3678	2.2572		2.2175	1.3678	2.3014	2.0087	2.0087	3.0475	3.0475
O4	1.3678	2.2572	2.2175		2.3014	1.3678	3.0475	3.0475	2.0087	2.0087
C5	2.2627	3.3814	1.3678	2.3014		1.5448	1.0820	1.0820	2.1977	2.1977
C6	2.2627	3.3814	2.3014	1.3678	1.5448		2.1977	2.1977	1.0820	1.0820
H7	2.9941	4.0491	2.0087	3.0475	1.0820	2.1977		1.7568	2.9489	2.3686
H8	2.9941	4.0491	2.0087	3.0475	1.0820	2.1977	1.7568		2.3686	2.9489
H9	2.9941	4.0491	3.0475	2.0087	2.1977	1.0820	2.9489	2.3686		1.7568
H10	2.9941	4.0491	3.0475	2.0087	2.1977	1.0820	2.3686	2.9489	1.7568

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	111.608	C1	O4	C6	111.608
O2	C1	O3	125.844	O2	C1	O4	125.844
O3	C1	O4	108.313	O3	C5	C6	104.236
O3	C5	H7	109.610	O3	C5	H8	109.610
O4	C6	C5	104.236	O4	C6	H9	109.610
O4	C6	H10	109.610	C5	C6	H9	112.374
C5	C6	H10	112.374	C6	C5	H7	112.374
C6	C5	H8	112.374	H7	C5	H8	108.543
H9	C6	H10	108.543

Electronic energy levels

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

Number	Element	Mulliken
1	C	1.046
2	O	-0.521
3	O	-0.601
4	O	-0.601
5	C	-0.044
6	C	-0.044
7	H	0.191
8	H	0.191
9	H	0.191
10	H	0.191

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	-5.273	5.273
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.965	0.000	0.000
y	0.000	-36.703	0.000
z	0.000	0.000	-36.133

Traceless
	x	y	z
x	4.454	0.000	0.000
y	0.000	-2.655	0.000
z	0.000	0.000	-1.799

Polar
3z²-r²	-3.598
x²-y²	4.739
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	3.974	0.000	0.000
y	0.000	4.567	0.000
z	0.000	0.000	6.401

<r²> (average value of r²) Å²

<r²>	126.097
(<r²>)^1/2	11.229

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HF/6-31G*

	hartrees
Energy at 0K	-340.528930
Energy at 298.15K	-340.535431
HF Energy	-340.528930
Nuclear repulsion energy	249.382674

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 HF/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3300	2965	22.24
2	A	3239	2910	31.91
3	A	2129	1913	808.62
4	A	1700	1527	8.37
5	A	1559	1401	13.52
6	A	1384	1243	36.60
7	A	1365	1226	244.58
8	A	1283	1153	26.01
9	A	1025	921	8.98
10	A	928	834	36.98
11	A	789	709	1.88
12	A	74	66	0.48
13	B	3313	2977	52.85
14	B	3238	2910	57.08
15	B	1689	1518	3.14
16	B	1563	1405	30.98
17	B	1397	1255	7.10
18	B	1325	1191	8.86
19	B	1187	1066	350.53
20	B	976	877	5.16
21	B	872	783	51.21
22	B	768	690	1.28
23	B	558	501	0.43
24	B	140	126	1.69

Unscaled Zero Point Vibrational Energy (zpe) 17899.4 cm^-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 16082.6 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 HF/6-31G*

A	B	C
0.27122	0.13214	0.09248

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

Geometric Data calculated at HF/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.854
O2	0.000	0.000	2.019
O3	0.000	1.109	0.049
O4	0.000	-1.109	0.049
C5	0.165	0.750	-1.262
C6	-0.165	-0.750	-1.262
H7	-0.501	1.330	-1.884
H8	1.187	0.941	-1.570
H9	0.501	-1.330	-1.884
H10	-1.187	-0.941	-1.570

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1651	1.3698	1.3698	2.2511	2.2511	3.0850	2.8582	3.0850	2.8582
O2	1.1651		2.2602	2.2602	3.3699	3.3699	4.1539	3.8955	4.1539	3.8955
O3	1.3698	2.2602		2.2172	1.3698	2.2806	2.0097	2.0147	3.1523	2.8690
O4	1.3698	2.2602	2.2172		2.2806	1.3698	3.1523	2.8690	2.0097	2.0147
C5	2.2511	3.3699	1.3698	2.2806		1.5354	1.0803	1.0842	2.1969	2.1861
C6	2.2511	3.3699	2.2806	1.3698	1.5354		2.1969	2.1861	1.0803	1.0842
H7	3.0850	4.1539	2.0097	3.1523	1.0803	2.1969		1.7604	2.8430	2.3929
H8	2.8582	3.8955	2.0147	2.8690	1.0842	2.1861	1.7604		2.3929	3.0287
H9	3.0850	4.1539	3.1523	2.0097	2.1969	1.0803	2.8430	2.3929		1.7604
H10	2.8582	3.8955	2.8690	2.0147	2.1861	1.0842	2.3929	3.0287	1.7604

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	110.514	C1	O4	C6	110.514
O2	C1	O3	125.970	O2	C1	O4	125.970
O3	C1	O4	108.061	O3	C5	C6	103.299
O3	C5	H7	109.654	O3	C5	H8	109.819
O4	C6	C5	103.299	O4	C6	H9	109.654
O4	C6	H10	109.819	C5	C6	H9	113.106
C5	C6	H10	111.984	C6	C5	H7	113.106
C6	C5	H8	111.984	H7	C5	H8	108.841
H9	C6	H10	108.841

Electronic energy levels

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

Number	Element	Mulliken
1	C	1.048
2	O	-0.521
3	O	-0.601
4	O	-0.601
5	C	-0.047
6	C	-0.047
7	H	0.197
8	H	0.187
9	H	0.197
10	H	0.187

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	-5.233	5.233
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.004	0.216	0.000
y	0.216	-36.708	0.000
z	0.000	0.000	-35.999

Traceless
	x	y	z
x	4.349	0.216	0.000
y	0.216	-2.706	0.000
z	0.000	0.000	-1.643

Polar
3z²-r²	-3.286
x²-y²	4.704
xy	0.216
xz	0.000
yz	0.000

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

	x	y	z
x	4.018	0.090	0.000
y	0.090	4.533	0.000
z	0.000	0.000	6.390

<r²> (average value of r²) Å²

<r²>	125.338
(<r²>)^1/2	11.195

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

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

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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