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/LANL2DZ

	hartrees
Energy at 0K	-340.406768
Energy at 298.15K
HF Energy	-340.406768
Nuclear repulsion energy	243.868432

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3307	2976	68.47
2	A₁	1985	1786	814.89
3	A₁	1699	1529	0.32
4	A₁	1521	1369	0.18
5	A₁	1280	1152	296.85
6	A₁	1012	910	21.39
7	A₁	845	760	35.85
8	A₁	753	678	1.51
9	A₂	3351	3016	0.00
10	A₂	1371	1234	0.00
11	A₂	1272	1145	0.00
12	A₂	161i	145i	0.00
13	B₁	3372	3034	57.66
14	B₁	1366	1229	3.80
15	B₁	937	844	1.31
16	B₁	805	725	72.98
17	B₁	129	116	6.20
18	B₂	3294	2964	31.45
19	B₂	1687	1518	5.98
20	B₂	1541	1386	4.02
21	B₂	1260	1134	3.82
22	B₂	1055	950	384.77
23	B₂	808	727	0.81
24	B₂	515	464	0.23

Unscaled Zero Point Vibrational Energy (zpe) 17502.1 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 15750.2 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/LANL2DZ

A	B	C
0.26315	0.12483	0.08740

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

Geometric Data calculated at HF/LANL2DZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.891
O2	0.000	0.000	2.078
O3	0.000	1.128	0.053
O4	0.000	-1.128	0.053
C5	0.000	0.779	-1.309
C6	0.000	-0.779	-1.309
H7	-0.879	1.190	-1.776
H8	0.879	1.190	-1.776
H9	0.879	-1.190	-1.776
H10	-0.879	-1.190	-1.776

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1863	1.4053	1.4053	2.3340	2.3340	3.0499	3.0499	3.0499	3.0499
O2	1.1863		2.3178	2.3178	3.4749	3.4749	4.1276	4.1276	4.1276	4.1276
O3	1.4053	2.3178		2.2552	1.4053	2.3428	2.0297	2.0297	3.0799	3.0799
O4	1.4053	2.3178	2.2552		2.3428	1.4053	3.0799	3.0799	2.0297	2.0297
C5	2.3340	3.4749	1.4053	2.3428		1.5581	1.0767	1.0767	2.2061	2.2061
C6	2.3340	3.4749	2.3428	1.4053	1.5581		2.2061	2.2061	1.0767	1.0767
H7	3.0499	4.1276	2.0297	3.0799	1.0767	2.2061		1.7579	2.9583	2.3794
H8	3.0499	4.1276	2.0297	3.0799	1.0767	2.2061	1.7579		2.3794	2.9583
H9	3.0499	4.1276	3.0799	2.0297	2.2061	1.0767	2.9583	2.3794		1.7579
H10	3.0499	4.1276	3.0799	2.0297	2.2061	1.0767	2.3794	2.9583	1.7579

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	112.282	C1	O4	C6	112.282
O2	C1	O3	126.642	O2	C1	O4	126.642
O3	C1	O4	106.715	O3	C5	C6	104.360
O3	C5	H7	109.004	O3	C5	H8	109.004
O4	C6	C5	104.360	O4	C6	H9	109.004
O4	C6	H10	109.004	C5	C6	H9	112.419
C5	C6	H10	112.419	C6	C5	H7	112.419
C6	C5	H8	112.419	H7	C5	H8	109.439
H9	C6	H10	109.439

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	0.667
2	O	-0.311
3	O	-0.461
4	O	-0.461
5	C	-0.131
6	C	-0.131
7	H	0.207
8	H	0.207
9	H	0.207
10	H	0.207

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	-6.226	6.226
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.389	0.000	0.000
y	0.000	-39.410	0.000
z	0.000	0.000	-37.136

Traceless
	x	y	z
x	5.884	0.000	0.000
y	0.000	-4.647	0.000
z	0.000	0.000	-1.237

Polar
3z²-r²	-2.473
x²-y²	7.021
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	3.637	0.000	0.000
y	0.000	4.474	0.000
z	0.000	0.000	6.774

<r²> (average value of r²) Å²

<r²>	131.573
(<r²>)^1/2	11.471

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HF/LANL2DZ

	hartrees
Energy at 0K	-340.406872
Energy at 298.15K
HF Energy	-340.406872
Nuclear repulsion energy	244.040668

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3359	3023	9.54
2	A	3300	2969	54.11
3	A	1986	1787	806.81
4	A	1695	1525	0.37
5	A	1523	1371	0.17
6	A	1369	1232	13.09
7	A	1288	1159	138.50
8	A	1259	1133	145.01
9	A	1013	912	17.56
10	A	844	759	36.65
11	A	751	676	1.66
12	A	83i	75i	0.40
13	B	3375	3037	49.58
14	B	3291	2961	41.47
15	B	1685	1516	6.66
16	B	1539	1385	3.72
17	B	1365	1229	5.00
18	B	1253	1128	5.00
19	B	1057	951	369.15
20	B	954	859	11.20
21	B	808	727	72.23
22	B	781	703	1.43
23	B	516	464	0.21
24	B	134	121	5.94

Unscaled Zero Point Vibrational Energy (zpe) 17529.8 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 15775.1 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/LANL2DZ

A	B	C
0.26358	0.12498	0.08782

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

Geometric Data calculated at HF/LANL2DZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.890
O2	0.000	0.000	2.076
O3	0.000	1.128	0.049
O4	0.000	-1.128	0.049
C5	0.121	0.767	-1.305
C6	-0.121	-0.767	-1.305
H7	-0.614	1.305	-1.878
H8	1.108	1.025	-1.653
H9	0.614	-1.305	-1.878
H10	-1.108	-1.025	-1.653

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1862	1.4067	1.4067	2.3284	2.3284	3.1205	2.9574	3.1205	2.9574
O2	1.1862		2.3195	2.3195	3.4692	3.4692	4.2082	4.0232	4.2082	4.0232
O3	1.4067	2.3195		2.2556	1.4067	2.3324	2.0299	2.0338	3.1632	2.9600
O4	1.4067	2.3195	2.2556		2.3324	1.4067	3.1632	2.9600	2.0299	2.0338
C5	2.3284	3.4692	1.4067	2.3324		1.5536	1.0756	1.0782	2.2055	2.2013
C6	2.3284	3.4692	2.3324	1.4067	1.5536		2.2055	2.2013	1.0756	1.0782
H7	3.1205	4.2082	2.0299	3.1632	1.0756	2.2055		1.7595	2.8842	2.3923
H8	2.9574	4.0232	2.0338	2.9600	1.0782	2.2013	1.7595		2.3923	3.0196
H9	3.1205	4.2082	3.1632	2.0299	2.2055	1.0756	2.8842	2.3923		1.7595
H10	2.9574	4.0232	2.9600	2.0338	2.2013	1.0782	2.3923	3.0196	1.7595

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	111.711	C1	O4	C6	111.711
O2	C1	O3	126.701	O2	C1	O4	126.701
O3	C1	O4	106.598	O3	C5	C6	103.872
O3	C5	H7	108.993	O3	C5	H8	109.157
O4	C6	C5	103.872	O4	C6	H9	108.993
O4	C6	H10	109.157	C5	C6	H9	112.771
C5	C6	H10	112.271	C6	C5	H7	112.771
C6	C5	H8	112.271	H7	C5	H8	109.555
H9	C6	H10	109.555

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	0.665
2	O	-0.309
3	O	-0.462
4	O	-0.462
5	C	-0.131
6	C	-0.131
7	H	0.209
8	H	0.205
9	H	0.209
10	H	0.205

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	-6.200	6.200
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.412	0.275	0.000
y	0.275	-39.426	0.000
z	0.000	0.000	-37.051

Traceless
	x	y	z
x	5.826	0.275	0.000
y	0.275	-4.694	0.000
z	0.000	0.000	-1.132

Polar
3z²-r²	-2.264
x²-y²	7.014
xy	0.275
xz	0.000
yz	0.000

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

	x	y	z
x	3.662	0.064	0.000
y	0.064	4.460	0.000
z	0.000	0.000	6.778

<r²> (average value of r²) Å²

<r²>	131.203
(<r²>)^1/2	11.454

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

using model chemistry: HF/LANL2DZ

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/LANL2DZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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