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 mPW1PW91/3-21G*

	hartrees
Energy at 0K	-340.415214
Energy at 298.15K
HF Energy	-340.415214
Nuclear repulsion energy	241.390751

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 mPW1PW91/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3115	2958	33.19
2	A₁	1943	1845	478.46
3	A₁	1593	1513	1.24
4	A₁	1386	1316	0.01
5	A₁	1147	1089	187.67
6	A₁	923	876	6.13
7	A₁	787	748	30.19
8	A₁	710	674	1.77
9	A₂	3147	2989	0.00
10	A₂	1278	1213	0.00
11	A₂	1151	1093	0.00
12	A₂	169i	161i	0.00
13	B₁	3171	3012	34.14
14	B₁	1266	1202	0.12
15	B₁	877	833	0.24
16	B₁	731	694	26.29
17	B₁	123	117	4.33
18	B₂	3107	2950	23.96
19	B₂	1578	1499	2.54
20	B₂	1416	1345	0.00
21	B₂	1150	1092	6.66
22	B₂	963	914	295.00
23	B₂	740	703	1.37
24	B₂	489	464	0.42

Unscaled Zero Point Vibrational Energy (zpe) 16310.4 cm^-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 15488.3 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 mPW1PW91/3-21G*

A	B	C
0.25497	0.12349	0.08592

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

Geometric Data calculated at mPW1PW91/3-21G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.892
O2	0.000	0.000	2.087
O3	0.000	1.153	0.058
O4	0.000	-1.153	0.058
C5	0.000	0.783	-1.315
C6	0.000	-0.783	-1.315
H7	-0.892	1.184	-1.799
H8	0.892	1.184	-1.799
H9	0.892	-1.184	-1.799
H10	-0.892	-1.184	-1.799

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1953	1.4228	1.4228	2.3416	2.3416	3.0720	3.0720	3.0720	3.0720
O2	1.1953		2.3335	2.3335	3.4911	3.4911	4.1591	4.1591	4.1591	4.1591
O3	1.4228	2.3335		2.3068	1.4228	2.3739	2.0608	2.0608	3.1158	3.1158
O4	1.4228	2.3335	2.3068		2.3739	1.4228	3.1158	3.1158	2.0608	2.0608
C5	2.3416	3.4911	1.4228	2.3739		1.5655	1.0912	1.0912	2.2129	2.2129
C6	2.3416	3.4911	2.3739	1.4228	1.5655		2.2129	2.2129	1.0912	1.0912
H7	3.0720	4.1591	2.0608	3.1158	1.0912	2.2129		1.7843	2.9646	2.3676
H8	3.0720	4.1591	2.0608	3.1158	1.0912	2.2129	1.7843		2.3676	2.9646
H9	3.0720	4.1591	3.1158	2.0608	2.2129	1.0912	2.9646	2.3676		1.7843
H10	3.0720	4.1591	3.1158	2.0608	2.2129	1.0912	2.3676	2.9646	1.7843

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	110.745	C1	O4	C6	110.745
O2	C1	O3	125.844	O2	C1	O4	125.844
O3	C1	O4	108.312	O3	C5	C6	105.099
O3	C5	H7	109.407	O3	C5	H8	109.407
O4	C6	C5	105.099	O4	C6	H9	109.407
O4	C6	H10	109.407	C5	C6	H9	111.564
C5	C6	H10	111.564	C6	C5	H7	111.564
C6	C5	H8	111.564	H7	C5	H8	109.681
H9	C6	H10	109.681

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	C	0.890
2	O	-0.472
3	O	-0.508
4	O	-0.508
5	C	-0.206
6	C	-0.206
7	H	0.252
8	H	0.252
9	H	0.252
10	H	0.252

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	-5.052	5.052
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.920	0.000	0.000
y	0.000	-37.078	0.000
z	0.000	0.000	-34.692

Traceless
	x	y	z
x	3.965	0.000	0.000
y	0.000	-3.772	0.000
z	0.000	0.000	-0.193

Polar
3z²-r²	-0.386
x²-y²	5.158
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	3.560	0.000	0.000
y	0.000	4.529	0.000
z	0.000	0.000	6.932

<r²> (average value of r²) Å²

<r²>	132.386
(<r²>)^1/2	11.506

Conformer 2 (C2)

Jump to S1C1

Energy calculated at mPW1PW91/3-21G*

	hartrees
Energy at 0K	-340.416046
Energy at 298.15K	-340.422293
HF Energy	-340.416046
Nuclear repulsion energy	242.000089

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 mPW1PW91/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3177	3017	8.05
2	A	3096	2940	17.95
3	A	1948	1850	459.30
4	A	1579	1500	1.32
5	A	1401	1330	4.58
6	A	1273	1209	17.27
7	A	1168	1109	27.73
8	A	1123	1066	132.67
9	A	937	889	2.94
10	A	782	742	31.66
11	A	706	670	2.39
12	A	126	120	0.71
13	B	3188	3027	20.34
14	B	3100	2944	38.89
15	B	1572	1492	3.97
16	B	1415	1344	0.32
17	B	1267	1203	1.05
18	B	1128	1072	6.46
19	B	971	922	210.85
20	B	909	863	67.32
21	B	741	704	27.98
22	B	668	635	0.65
23	B	489	464	0.57
24	B	137	130	4.07

Unscaled Zero Point Vibrational Energy (zpe) 16449.0 cm^-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 15620.0 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 mPW1PW91/3-21G*

A	B	C
0.25653	0.12397	0.08728

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

Geometric Data calculated at mPW1PW91/3-21G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.886
O2	0.000	0.000	2.081
O3	0.000	1.154	0.046
O4	0.000	-1.154	0.046
C5	0.216	0.743	-1.304
C6	-0.216	-0.743	-1.304
H7	-0.390	1.357	-1.968
H8	1.275	0.844	-1.557
H9	0.390	-1.357	-1.968
H10	-1.275	-0.844	-1.557

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1949	1.4278	1.4278	2.3227	2.3227	3.1842	2.8821	3.1842	2.8821
O2	1.1949		2.3397	2.3397	3.4722	3.4722	4.2881	3.9461	4.2881	3.9461
O3	1.4278	2.3397		2.3087	1.4278	2.3383	2.0614	2.0716	3.2424	2.8615
O4	1.4278	2.3397	2.3087		2.3383	1.4278	3.2424	2.8615	2.0614	2.0716
C5	2.3227	3.4722	1.4278	2.3383		1.5469	1.0886	1.0937	2.2086	2.1922
C6	2.3227	3.4722	2.3383	1.4278	1.5469		2.2086	2.1922	1.0886	1.0937
H7	3.1842	4.2881	2.0614	3.2424	1.0886	2.2086		1.7903	2.8228	2.4073
H8	2.8821	3.9461	2.0716	2.8615	1.0937	2.1922	1.7903		2.4073	3.0587
H9	3.1842	4.2881	3.2424	2.0614	2.2086	1.0886	2.8228	2.4073		1.7903
H10	2.8821	3.9461	2.8615	2.0716	2.1922	1.0937	2.4073	3.0587	1.7903

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	108.861	C1	O4	C6	108.861
O2	C1	O3	126.050	O2	C1	O4	126.050
O3	C1	O4	107.900	O3	C5	C6	103.565
O3	C5	H7	109.265	O3	C5	H8	109.779
O4	C6	C5	103.565	O4	C6	H9	109.265
O4	C6	H10	109.779	C5	C6	H9	112.698
C5	C6	H10	111.070	C6	C5	H7	112.698
C6	C5	H8	111.070	H7	C5	H8	110.242
H9	C6	H10	110.242

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	C	0.887
2	O	-0.472
3	O	-0.504
4	O	-0.504
5	C	-0.209
6	C	-0.209
7	H	0.255
8	H	0.250
9	H	0.255
10	H	0.250

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	-4.976	4.976
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.960	0.265	0.000
y	0.265	-37.130	0.000
z	0.000	0.000	-34.505

Traceless
	x	y	z
x	3.857	0.265	0.000
y	0.265	-3.897	0.000
z	0.000	0.000	0.040

Polar
3z²-r²	0.081
x²-y²	5.169
xy	0.265
xz	0.000
yz	0.000

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

	x	y	z
x	3.648	0.128	0.000
y	0.128	4.458	0.000
z	0.000	0.000	6.901

<r²> (average value of r²) Å²

<r²>	131.117
(<r²>)^1/2	11.451

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

using model chemistry: mPW1PW91/3-21G*

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: mPW1PW91/3-21G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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