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/daug-cc-pVTZ

	hartrees
Energy at 0K	-340.668890
Energy at 298.15K
HF Energy	-340.668890
Nuclear repulsion energy	249.880208

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/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3229	2921	58.41
2	A₁	2051	1855	907.07
3	A₁	1674	1514	1.52
4	A₁	1529	1383	0.04
5	A₁	1262	1142	306.97
6	A₁	1056	956	20.72
7	A₁	990	895	0.47
8	A₁	790	714	8.26
9	A₂	3255	2944	0.00
10	A₂	1357	1228	0.00
11	A₂	1264	1143	0.00
12	A₂	96i	87i	0.00
13	B₁	3280	2967	42.23
14	B₁	1352	1223	4.97
15	B₁	919	831	4.87
16	B₁	880	796	39.65
17	B₁	193	175	1.32
18	B₂	3219	2912	22.45
19	B₂	1660	1501	13.07
20	B₂	1562	1413	81.10
21	B₂	1308	1183	264.27
22	B₂	1192	1079	14.73
23	B₂	825	747	2.85
24	B₂	578	523	1.40

Unscaled Zero Point Vibrational Energy (zpe) 17663.5 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 15978.4 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/daug-cc-pVTZ

A	B	C
0.27703	0.13177	0.09235

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.840
O2	0.000	0.000	2.009
O3	0.000	1.089	0.083
O4	0.000	-1.089	0.083
C5	0.000	0.767	-1.288
C6	0.000	-0.767	-1.288
H7	-0.880	1.189	-1.748
H8	0.880	1.189	-1.748
H9	0.880	-1.189	-1.748
H10	-0.880	-1.189	-1.748

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1683	1.3260	1.3260	2.2621	2.2621	2.9808	2.9808	2.9808	2.9808
O2	1.1683		2.2118	2.2118	3.3845	3.3845	4.0370	4.0370	4.0370	4.0370
O3	1.3260	2.2118		2.1776	1.4087	2.3072	2.0341	2.0341	3.0521	3.0521
O4	1.3260	2.2118	2.1776		2.3072	1.4087	3.0521	3.0521	2.0341	2.0341
C5	2.2621	3.3845	1.4087	2.3072		1.5333	1.0791	1.0791	2.1932	2.1932
C6	2.2621	3.3845	2.3072	1.4087	1.5333		2.1932	2.1932	1.0791	1.0791
H7	2.9808	4.0370	2.0341	3.0521	1.0791	2.1932		1.7605	2.9585	2.3777
H8	2.9808	4.0370	2.0341	3.0521	1.0791	2.1932	1.7605		2.3777	2.9585
H9	2.9808	4.0370	3.0521	2.0341	2.1932	1.0791	2.9585	2.3777		1.7605
H10	2.9808	4.0370	3.0521	2.0341	2.1932	1.0791	2.3777	2.9585	1.7605

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	111.587	C1	O4	C6	111.587
O2	C1	O3	124.806	O2	C1	O4	124.806
O3	C1	O4	110.388	O3	C5	C6	103.219
O3	C5	H7	108.978	O3	C5	H8	108.978
O4	C6	C5	103.219	O4	C6	H9	108.978
O4	C6	H10	108.978	C5	C6	H9	113.034
C5	C6	H10	113.034	C6	C5	H7	113.034
C6	C5	H8	113.034	H7	C5	H8	109.323
H9	C6	H10	109.323

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	1.154
2	O	-1.444
3	O	-0.712
4	O	-0.712
5	C	-0.231
6	C	-0.231
7	H	0.544
8	H	0.544
9	H	0.544
10	H	0.544

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	-5.903	5.903
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.839	0.000	0.000
y	0.000	-36.003	0.000
z	0.000	0.000	-37.038

Traceless
	x	y	z
x	4.681	0.000	0.000
y	0.000	-1.564	0.000
z	0.000	0.000	-3.117

Polar
3z²-r²	-6.234
x²-y²	4.164
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	4.759	0.000	0.000
y	0.000	5.689	0.000
z	0.000	0.000	7.431

<r²> (average value of r²) Å²

<r²>	125.355
(<r²>)^1/2	11.196

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-340.669103
Energy at 298.15K	-340.675832
HF Energy	-340.669103
Nuclear repulsion energy	250.182042

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/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3268	2956	15.75
2	A	3216	2909	37.82
3	A	2054	1858	898.16
4	A	1668	1509	1.61
5	A	1530	1384	0.35
6	A	1359	1230	14.68
7	A	1270	1149	62.36
8	A	1248	1129	231.47
9	A	1048	948	17.99
10	A	995	900	0.08
11	A	788	713	8.28
12	A	133	121	0.22
13	B	3285	2971	33.84
14	B	3214	2907	32.58
15	B	1656	1498	13.25
16	B	1556	1408	76.35
17	B	1354	1225	24.15
18	B	1299	1175	245.80
19	B	1186	1073	13.93
20	B	954	863	3.02
21	B	884	800	41.68
22	B	778	704	2.67
23	B	578	523	1.23
24	B	197	178	1.21

Unscaled Zero Point Vibrational Energy (zpe) 17758.3 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 16064.2 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 HF/daug-cc-pVTZ

A	B	C
0.27791	0.13200	0.09303

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.838
O2	0.000	0.000	2.006
O3	0.000	1.089	0.078
O4	0.000	-1.089	0.078
C5	0.144	0.750	-1.283
C6	-0.144	-0.750	-1.283
H7	-0.557	1.324	-1.866
H8	1.152	0.980	-1.599
H9	0.557	-1.324	-1.866
H10	-1.152	-0.980	-1.599

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1680	1.3275	1.3275	2.2542	2.2542	3.0618	2.8682	3.0618	2.8682
O2	1.1680		2.2139	2.2139	3.3764	3.3764	4.1298	3.9095	4.1298	3.9095
O3	1.3275	2.2139		2.1770	1.4101	2.2918	2.0359	2.0376	3.1482	2.9015
O4	1.3275	2.2139	2.1770		2.2918	1.4101	3.1482	2.9015	2.0359	2.0376
C5	2.2542	3.3764	1.4101	2.2918		1.5267	1.0778	1.0808	2.1934	2.1844
C6	2.2542	3.3764	2.2918	1.4101	1.5267		2.1934	2.1844	1.0778	1.0808
H7	3.0618	4.1298	2.0359	3.1482	1.0778	2.1934		1.7631	2.8733	2.3949
H8	2.8682	3.9095	2.0376	2.9015	1.0808	2.1844	1.7631		2.3949	3.0246
H9	3.0618	4.1298	3.1482	2.0359	2.1934	1.0778	2.8733	2.3949		1.7631
H10	2.8682	3.9095	2.9015	2.0376	2.1844	1.0808	2.3949	3.0246	1.7631

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	110.820	C1	O4	C6	110.820
O2	C1	O3	124.917	O2	C1	O4	124.917
O3	C1	O4	110.165	O3	C5	C6	102.513
O3	C5	H7	109.102	O3	C5	H8	109.058
O4	C6	C5	102.513	O4	C6	H9	109.102
O4	C6	H10	109.058	C5	C6	H9	113.623
C5	C6	H10	112.684	C6	C5	H7	113.623
C6	C5	H8	112.684	H7	C5	H8	109.538
H9	C6	H10	109.538

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	1.296
2	O	-1.475
3	O	-0.618
4	O	-0.618
5	C	-0.293
6	C	-0.293
7	H	0.518
8	H	0.483
9	H	0.518
10	H	0.483

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	-5.875	5.875
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.874	0.241	0.000
y	0.241	-36.030	0.000
z	0.000	0.000	-36.924

Traceless
	x	y	z
x	4.603	0.241	0.000
y	0.241	-1.631	0.000
z	0.000	0.000	-2.972

Polar
3z²-r²	-5.943
x²-y²	4.156
xy	0.241
xz	0.000
yz	0.000

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

	x	y	z
x	4.807	0.102	0.000
y	0.102	5.654	0.000
z	0.000	0.000	7.424

<r²> (average value of r²) Å²

<r²>	124.811
(<r²>)^1/2	11.172

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

using model chemistry: HF/daug-cc-pVTZ

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/daug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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