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/STO-3G

	hartrees
Energy at 0K	-336.097121
Energy at 298.15K
HF Energy	-336.097121
Nuclear repulsion energy	241.689956

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3584	2927	2.37
2	A₁	2165	1768	253.63
3	A₁	1829	1493	3.23
4	A₁	1617	1320	5.10
5	A₁	1412	1153	76.30
6	A₁	1136	927	11.63
7	A₁	935	763	18.04
8	A₁	764	624	0.39
9	A₂	3690	3013	0.00
10	A₂	1448	1182	0.00
11	A₂	1298	1060	0.00
12	A₂	111i	91i	0.00
13	B₁	3696	3018	1.35
14	B₁	1408	1149	7.29
15	B₁	970	792	1.99
16	B₁	703	574	32.06
17	B₁	87	71	2.49
18	B₂	3580	2923	0.69
19	B₂	1816	1483	0.00
20	B₂	1641	1340	5.44
21	B₂	1458	1190	81.84
22	B₂	1258	1027	86.70
23	B₂	857	700	1.21
24	B₂	520	424	4.88

Unscaled Zero Point Vibrational Energy (zpe) 18878.7 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 15414.4 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/STO-3G

A	B	C
0.25028	0.12599	0.08654

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

Geometric Data calculated at HF/STO-3G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.864
O2	0.000	0.000	2.070
O3	0.000	1.172	0.065
O4	0.000	-1.172	0.065
C5	0.000	0.780	-1.299
C6	0.000	-0.780	-1.299
H7	-0.888	1.180	-1.799
H8	0.888	1.180	-1.799
H9	0.888	-1.180	-1.799
H10	-0.888	-1.180	-1.799

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.2062	1.4190	1.4190	2.2995	2.2995	3.0453	3.0453	3.0453	3.0453
O2	1.2062		2.3232	2.3232	3.4585	3.4585	4.1417	4.1417	4.1417	4.1417
O3	1.4190	2.3232		2.3447	1.4190	2.3813	2.0644	2.0644	3.1298	3.1298
O4	1.4190	2.3232	2.3447		2.3813	1.4190	3.1298	3.1298	2.0644	2.0644
C5	2.2995	3.4585	1.4190	2.3813		1.5598	1.0946	1.0946	2.2089	2.2089
C6	2.2995	3.4585	2.3813	1.4190	1.5598		2.2089	2.2089	1.0946	1.0946
H7	3.0453	4.1417	2.0644	3.1298	1.0946	2.2089		1.7751	2.9532	2.3602
H8	3.0453	4.1417	2.0644	3.1298	1.0946	2.2089	1.7751		2.3602	2.9532
H9	3.0453	4.1417	3.1298	2.0644	2.2089	1.0946	2.9532	2.3602		1.7751
H10	3.0453	4.1417	3.1298	2.0644	2.2089	1.0946	2.3602	2.9532	1.7751

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	108.236	C1	O4	C6	108.236
O2	C1	O3	124.292	O2	C1	O4	124.292
O3	C1	O4	111.415	O3	C5	C6	106.056
O3	C5	H7	109.757	O3	C5	H8	109.757
O4	C6	C5	106.056	O4	C6	H9	109.757
O4	C6	H10	109.757	C5	C6	H9	111.445
C5	C6	H10	111.445	C6	C5	H7	111.445
C6	C5	H8	111.445	H7	C5	H8	108.361
H9	C6	H10	108.361

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.418
2	O	-0.247
3	O	-0.241
4	O	-0.241
5	C	-0.002
6	C	-0.002
7	H	0.078
8	H	0.078
9	H	0.078
10	H	0.078

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	-3.690	3.690
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.588	0.000	0.000
y	0.000	-34.513	0.000
z	0.000	0.000	-33.264

Traceless
	x	y	z
x	4.300	0.000	0.000
y	0.000	-3.087	0.000
z	0.000	0.000	-1.213

Polar
3z²-r²	-2.426
x²-y²	4.925
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	1.907	0.000	0.000
y	0.000	2.608	0.000
z	0.000	0.000	4.785

<r²> (average value of r²) Å²

<r²>	130.318
(<r²>)^1/2	11.416

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HF/STO-3G

	hartrees
Energy at 0K	-336.097129
Energy at 298.15K
HF Energy	-336.097129
Nuclear repulsion energy	241.741845

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3691	3014	0.02
2	A	3584	2926	2.26
3	A	2165	1768	252.06
4	A	1827	1492	3.30
5	A	1618	1321	5.75
6	A	1447	1182	1.53
7	A	1410	1151	73.60
8	A	1297	1059	1.40
9	A	1134	926	10.64
10	A	935	763	17.99
11	A	763	623	0.38
12	A	85i	69i	0.05
13	B	3697	3018	1.33
14	B	3580	2923	0.95
15	B	1815	1482	0.00
16	B	1640	1339	5.49
17	B	1456	1189	79.84
18	B	1407	1149	9.53
19	B	1257	1026	85.52
20	B	980	800	1.80
21	B	845	690	1.21
22	B	704	575	32.41
23	B	520	424	4.86
24	B	91	74	2.46

Unscaled Zero Point Vibrational Energy (zpe) 18889.3 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 15423.1 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/STO-3G

A	B	C
0.25038	0.12604	0.08666

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

Geometric Data calculated at HF/STO-3G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.864
O2	0.000	0.000	2.070
O3	0.000	1.172	0.063
O4	0.000	-1.172	0.063
C5	0.068	0.776	-1.298
C6	-0.068	-0.776	-1.298
H7	-0.740	1.253	-1.860
H8	1.024	1.092	-1.731
H9	0.740	-1.253	-1.860
H10	-1.024	-1.092	-1.731

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.2062	1.4194	1.4194	2.2978	2.2978	3.0883	2.9951	3.0883	2.9951
O2	1.2062		2.3237	2.3237	3.4567	3.4567	4.1910	4.0847	4.1910	4.0847
O3	1.4194	2.3237		2.3446	1.4194	2.3782	2.0628	2.0674	3.1829	3.0648
O4	1.4194	2.3237	2.3446		2.3782	1.4194	3.1829	3.0648	2.0628	2.0674
C5	2.2978	3.4567	1.4194	2.3782		1.5590	1.0940	1.0951	2.2104	2.2069
C6	2.2978	3.4567	2.3782	1.4194	1.5590		2.2104	2.2069	1.0940	1.0951
H7	3.0883	4.1910	2.0628	3.1829	1.0940	2.2104		1.7756	2.9102	2.3654
H8	2.9951	4.0847	2.0674	3.0648	1.0951	2.2069	1.7756		2.3654	2.9932
H9	3.0883	4.1910	3.1829	2.0628	2.2104	1.0940	2.9102	2.3654		1.7756
H10	2.9951	4.0847	3.0648	2.0674	2.2069	1.0951	2.3654	2.9932	1.7756

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	108.082	C1	O4	C6	108.082
O2	C1	O3	124.316	O2	C1	O4	124.316
O3	C1	O4	111.369	O3	C5	C6	105.875
O3	C5	H7	109.639	O3	C5	H8	109.940
O4	C6	C5	105.875	O4	C6	H9	109.639
O4	C6	H10	109.940	C5	C6	H9	111.655
C5	C6	H10	111.302	C6	C5	H7	111.655
C6	C5	H8	111.302	H7	C5	H8	108.408
H9	C6	H10	108.408

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.418
2	O	-0.247
3	O	-0.241
4	O	-0.241
5	C	-0.002
6	C	-0.002
7	H	0.080
8	H	0.077
9	H	0.080
10	H	0.077

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	-3.684	3.684
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.592	0.052	0.000
y	0.052	-34.512	0.000
z	0.000	0.000	-33.249

Traceless
	x	y	z
x	4.289	0.052	0.000
y	0.052	-3.092	0.000
z	0.000	0.000	-1.197

Polar
3z²-r²	-2.393
x²-y²	4.920
xy	0.052
xz	0.000
yz	0.000

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

	x	y	z
x	1.912	0.024	0.000
y	0.024	2.603	0.000
z	0.000	0.000	4.784

<r²> (average value of r²) Å²

<r²>	130.203
(<r²>)^1/2	11.411

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

using model chemistry: HF/STO-3G

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/STO-3G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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