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 BLYP/3-21G

	hartrees
Energy at 0K	-340.420200
Energy at 298.15K
HF Energy	-340.420200
Nuclear repulsion energy	237.218112

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 BLYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2998	2982	45.54
2	A₁	1824	1814	380.65
3	A₁	1549	1540	3.71
4	A₁	1330	1323	1.22
5	A₁	1025	1019	152.25
6	A₁	868	863	5.66
7	A₁	711	707	28.81
8	A₁	664	661	2.35
9	A₂	3021	3004	0.00
10	A₂	1226	1220	0.00
11	A₂	1106	1100	0.00
12	A₂	152i	151i	0.00
13	B₁	3046	3030	51.58
14	B₁	1207	1200	0.01
15	B₁	847	843	0.12
16	B₁	667	664	14.09
17	B₁	125	125	3.48
18	B₂	2990	2973	30.91
19	B₂	1537	1529	0.58
20	B₂	1357	1350	0.00
21	B₂	1036	1030	2.20
22	B₂	873	868	244.35
23	B₂	687	683	11.22
24	B₂	454	451	1.49

Unscaled Zero Point Vibrational Energy (zpe) 15498.5 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 15413.2 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 BLYP/3-21G

A	B	C
0.24499	0.11966	0.08298

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

Geometric Data calculated at BLYP/3-21G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.907
O2	0.000	0.000	2.118
O3	0.000	1.183	0.062
O4	0.000	-1.183	0.062
C5	0.000	0.792	-1.339
C6	0.000	-0.792	-1.339
H7	-0.900	1.195	-1.827
H8	0.900	1.195	-1.827
H9	0.900	-1.195	-1.827
H10	-0.900	-1.195	-1.827

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.2112	1.4538	1.4538	2.3809	2.3809	3.1163	3.1163	3.1163	3.1163
O2	1.2112		2.3724	2.3724	3.5461	3.5461	4.2192	4.2192	4.2192	4.2192
O3	1.4538	2.3724		2.3656	1.4538	2.4205	2.0922	2.0922	3.1668	3.1668
O4	1.4538	2.3724	2.3656		2.4205	1.4538	3.1668	3.1668	2.0922	2.0922
C5	2.3809	3.5461	1.4538	2.4205		1.5832	1.1003	1.1003	2.2345	2.2345
C6	2.3809	3.5461	2.4205	1.4538	1.5832		2.2345	2.2345	1.1003	1.1003
H7	3.1163	4.2192	2.0922	3.1668	1.1003	2.2345		1.7994	2.9909	2.3890
H8	3.1163	4.2192	2.0922	3.1668	1.1003	2.2345	1.7994		2.3890	2.9909
H9	3.1163	4.2192	3.1668	2.0922	2.2345	1.1003	2.9909	2.3890		1.7994
H10	3.1163	4.2192	3.1668	2.0922	2.2345	1.1003	2.3890	2.9909	1.7994

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	109.939	C1	O4	C6	109.939
O2	C1	O3	125.550	O2	C1	O4	125.550
O3	C1	O4	108.900	O3	C5	C6	105.611
O3	C5	H7	109.219	O3	C5	H8	109.219
O4	C6	C5	105.611	O4	C6	H9	109.219
O4	C6	H10	109.219	C5	C6	H9	111.482
C5	C6	H10	111.482	C6	C5	H7	111.482
C6	C5	H8	111.482	H7	C5	H8	109.715
H9	C6	H10	109.715

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.749
2	O	-0.421
3	O	-0.427
4	O	-0.427
5	C	-0.158
6	C	-0.158
7	H	0.210
8	H	0.210
9	H	0.210
10	H	0.210

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	-4.655	4.655
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.193	0.000	0.000
y	0.000	-36.768	0.000
z	0.000	0.000	-34.565

Traceless
	x	y	z
x	3.473	0.000	0.000
y	0.000	-3.389	0.000
z	0.000	0.000	-0.084

Polar
3z²-r²	-0.169
x²-y²	4.575
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	3.683	0.000	0.000
y	0.000	4.861	0.000
z	0.000	0.000	7.492

<r²> (average value of r²) Å²

<r²>	136.143
(<r²>)^1/2	11.668

Conformer 2 (C2)

Jump to S1C1

Energy calculated at BLYP/3-21G

	hartrees
Energy at 0K	-340.420937
Energy at 298.15K	-340.426964
HF Energy	-340.420937
Nuclear repulsion energy	237.784959

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 BLYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3054	3037	14.09
2	A	2976	2960	23.25
3	A	1829	1819	366.09
4	A	1535	1527	3.38
5	A	1346	1339	7.66
6	A	1219	1213	8.93
7	A	1113	1107	0.26
8	A	1014	1009	132.18
9	A	883	878	4.25
10	A	704	700	29.77
11	A	661	657	3.57
12	A	125	124	0.55
13	B	3065	3048	31.39
14	B	2982	2966	52.30
15	B	1530	1522	1.38
16	B	1357	1350	0.20
17	B	1206	1199	0.29
18	B	1024	1018	4.01
19	B	909	904	90.22
20	B	831	827	143.19
21	B	679	675	16.08
22	B	629	626	3.26
23	B	453	450	1.79
24	B	138	137	3.27

Unscaled Zero Point Vibrational Energy (zpe) 15631.4 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 15545.5 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 BLYP/3-21G

A	B	C
0.24646	0.12008	0.08425

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

Geometric Data calculated at BLYP/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.902
O2	0.000	0.000	2.113
O3	0.000	1.184	0.049
O4	0.000	-1.184	0.049
C5	0.217	0.751	-1.328
C6	-0.217	-0.751	-1.328
H7	-0.400	1.367	-1.995
H8	1.283	0.857	-1.587
H9	0.400	-1.367	-1.995
H10	-1.283	-0.857	-1.587

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.2108	1.4591	1.4591	2.3625	2.3625	3.2280	2.9285	3.2280	2.9285
O2	1.2108		2.3791	2.3791	3.5278	3.5278	4.3475	4.0087	4.3475	4.0087
O3	1.4591	2.3791		2.3678	1.4591	2.3846	2.0907	2.1051	3.2932	2.9134
O4	1.4591	2.3791	2.3678		2.3846	1.4591	3.2932	2.9134	2.0907	2.1051
C5	2.3625	3.5278	1.4591	2.3846		1.5637	1.0976	1.1027	2.2285	2.2143
C6	2.3625	3.5278	2.3846	1.4591	1.5637		2.2285	2.2143	1.0976	1.1027
H7	3.2280	4.3475	2.0907	3.2932	1.0976	2.2285		1.8052	2.8487	2.4275
H8	2.9285	4.0087	2.1051	2.9134	1.1027	2.2143	1.8052		2.4275	3.0860
H9	3.2280	4.3475	3.2932	2.0907	2.2285	1.0976	2.8487	2.4275		1.8052
H10	2.9285	4.0087	2.9134	2.1051	2.2143	1.1027	2.4275	3.0860	1.8052

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	108.107	C1	O4	C6	108.107
O2	C1	O3	125.768	O2	C1	O4	125.768
O3	C1	O4	108.464	O3	C5	C6	104.105
O3	C5	H7	108.890	O3	C5	H8	109.729
O4	C6	C5	104.105	O4	C6	H9	108.890
O4	C6	H10	109.729	C5	C6	H9	112.547
C5	C6	H10	111.108	C6	C5	H7	112.547
C6	C5	H8	111.108	H7	C5	H8	110.254
H9	C6	H10	110.254

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.747
2	O	-0.421
3	O	-0.424
4	O	-0.424
5	C	-0.158
6	C	-0.158
7	H	0.212
8	H	0.208
9	H	0.212
10	H	0.208

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	-4.585	4.585
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.238	0.220	0.000
y	0.220	-36.816	0.000
z	0.000	0.000	-34.394

Traceless
	x	y	z
x	3.367	0.220	0.000
y	0.220	-3.500	0.000
z	0.000	0.000	0.133

Polar
3z²-r²	0.266
x²-y²	4.578
xy	0.220
xz	0.000
yz	0.000

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

	x	y	z
x	3.779	0.142	0.000
y	0.142	4.788	0.000
z	0.000	0.000	7.455

<r²> (average value of r²) Å²

<r²>	134.887
(<r²>)^1/2	11.614

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

using model chemistry: BLYP/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: BLYP/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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