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 B2PLYP/3-21G*

	hartrees
Energy at 0K	-340.082812
Energy at 298.15K
HF Energy	-339.866117
Nuclear repulsion energy	239.624606

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 B2PLYP/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3119	3119	35.04
2	A₁	1880	1880	423.63
3	A₁	1612	1612	3.76
4	A₁	1390	1390	0.60
5	A₁	1106	1106	185.62
6	A₁	904	904	6.60
7	A₁	752	752	33.54
8	A₁	696	696	1.71
9	A₂	3149	3149	0.00
10	A₂	1283	1283	0.00
11	A₂	1158	1158	0.00
12	A₂	165i	165i	0.00
13	B₁	3173	3173	39.63
14	B₁	1265	1265	0.17
15	B₁	882	882	0.57
16	B₁	709	709	24.76
17	B₁	120	120	4.43
18	B₂	3110	3110	24.44
19	B₂	1599	1599	1.01
20	B₂	1420	1420	0.01
21	B₂	1116	1116	6.42
22	B₂	931	931	280.57
23	B₂	727	727	3.75
24	B₂	480	480	0.78

Unscaled Zero Point Vibrational Energy (zpe) 16207.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16207.4 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 B2PLYP/3-21G*

A	B	C
0.25094	0.12172	0.08460

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

Geometric Data calculated at B2PLYP/3-21G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.899
O2	0.000	0.000	2.102
O3	0.000	1.165	0.059
O4	0.000	-1.165	0.059
C5	0.000	0.787	-1.326
C6	0.000	-0.787	-1.326
H7	-0.892	1.186	-1.809
H8	0.892	1.186	-1.809
H9	0.892	-1.186	-1.809
H10	-0.892	-1.186	-1.809

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.2027	1.4364	1.4364	2.3604	2.3604	3.0879	3.0879	3.0879	3.0879
O2	1.2027		2.3515	2.3515	3.5172	3.5172	4.1826	4.1826	4.1826	4.1826
O3	1.4364	2.3515		2.3307	1.4364	2.3938	2.0701	2.0701	3.1329	3.1329
O4	1.4364	2.3515	2.3307		2.3938	1.4364	3.1329	3.1329	2.0701	2.0701
C5	2.3604	3.5172	1.4364	2.3938		1.5734	1.0899	1.0899	2.2183	2.2183
C6	2.3604	3.5172	2.3938	1.4364	1.5734		2.2183	2.2183	1.0899	1.0899
H7	3.0879	4.1826	2.0701	3.1329	1.0899	2.2183		1.7839	2.9684	2.3726
H8	3.0879	4.1826	2.0701	3.1329	1.0899	2.2183	1.7839		2.3726	2.9684
H9	3.0879	4.1826	3.1329	2.0701	2.2183	1.0899	2.9684	2.3726		1.7839
H10	3.0879	4.1826	3.1329	2.0701	2.2183	1.0899	2.3726	2.9684	1.7839

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	110.494	C1	O4	C6	110.494
O2	C1	O3	125.778	O2	C1	O4	125.778
O3	C1	O4	108.444	O3	C5	C6	105.284
O3	C5	H7	109.286	O3	C5	H8	109.286
O4	C6	C5	105.284	O4	C6	H9	109.286
O4	C6	H10	109.286	C5	C6	H9	111.508
C5	C6	H10	111.508	C6	C5	H7	111.508
C6	C5	H8	111.508	H7	C5	H8	109.841
H9	C6	H10	109.841

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/3-21G* Charges (e)

Number	Element	Mulliken
1	C	0.863
2	O	-0.453
3	O	-0.500
4	O	-0.500
5	C	-0.155
6	C	-0.155
7	H	0.225
8	H	0.225
9	H	0.225
10	H	0.225

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	-4.903	4.903
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.249	0.000	0.000
y	0.000	-37.470	0.000
z	0.000	0.000	-34.808

Traceless
	x	y	z
x	3.890	0.000	0.000
y	0.000	-3.942	0.000
z	0.000	0.000	0.052

Polar
3z²-r²	0.104
x²-y²	5.221
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	3.550	0.000	0.000
y	0.000	4.577	0.000
z	0.000	0.000	7.099

<r²> (average value of r²) Å²

<r²>	134.168
(<r²>)^1/2	11.583

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B2PLYP/3-21G*

	hartrees
Energy at 0K	-340.083639
Energy at 298.15K	-340.089826
HF Energy	-339.866613
Nuclear repulsion energy	240.229217

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 B2PLYP/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3176	3176	8.85
2	A	3100	3100	19.02
3	A	1885	1885	406.22
4	A	1598	1598	3.62
5	A	1406	1406	6.94
6	A	1275	1275	12.22
7	A	1167	1167	2.25
8	A	1091	1091	158.61
9	A	919	919	3.94
10	A	747	747	34.73
11	A	692	692	2.60
12	A	126	126	0.69
13	B	3188	3188	24.70
14	B	3104	3104	39.81
15	B	1592	1592	1.91
16	B	1420	1420	0.21
17	B	1265	1265	0.87
18	B	1100	1100	6.85
19	B	952	952	136.80
20	B	891	891	129.74
21	B	720	720	26.08
22	B	662	662	1.64
23	B	480	480	1.00
24	B	135	135	4.17

Unscaled Zero Point Vibrational Energy (zpe) 16344.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16344.6 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 B2PLYP/3-21G*

A	B	C
0.25253	0.12217	0.08594

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

Geometric Data calculated at B2PLYP/3-21G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.894
O2	0.000	0.000	2.096
O3	0.000	1.166	0.046
O4	0.000	-1.166	0.046
C5	0.218	0.746	-1.315
C6	-0.218	-0.746	-1.315
H7	-0.389	1.360	-1.977
H8	1.276	0.846	-1.568
H9	0.389	-1.360	-1.977
H10	-1.276	-0.846	-1.568

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.2022	1.4414	1.4414	2.3415	2.3415	3.2001	2.8987	3.2001	2.8987
O2	1.2022		2.3580	2.3580	3.4984	3.4984	4.3114	3.9707	4.3114	3.9707
O3	1.4414	2.3580		2.3323	1.4414	2.3575	2.0695	2.0822	3.2598	2.8780
O4	1.4414	2.3580	2.3323		2.3575	1.4414	3.2598	2.8780	2.0695	2.0822
C5	2.3415	3.4984	1.4414	2.3575		1.5543	1.0876	1.0923	2.2141	2.1974
C6	2.3415	3.4984	2.3575	1.4414	1.5543		2.2141	2.1974	1.0876	1.0923
H7	3.2001	4.3114	2.0695	3.2598	1.0876	2.2141		1.7895	2.8289	2.4123
H8	2.8987	3.9707	2.0822	2.8780	1.0923	2.1974	1.7895		2.4123	3.0614
H9	3.2001	4.3114	3.2598	2.0695	2.2141	1.0876	2.8289	2.4123		1.7895
H10	2.8987	3.9707	2.8780	2.0822	2.1974	1.0923	2.4123	3.0614	1.7895

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	108.625	C1	O4	C6	108.625
O2	C1	O3	125.998	O2	C1	O4	125.998
O3	C1	O4	108.004	O3	C5	C6	103.740
O3	C5	H7	109.028	O3	C5	H8	109.766
O4	C6	C5	103.740	O4	C6	H9	109.028
O4	C6	H10	109.766	C5	C6	H9	112.677
C5	C6	H10	111.054	C6	C5	H7	112.677
C6	C5	H8	111.054	H7	C5	H8	110.349
H9	C6	H10	110.349

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/3-21G* Charges (e)

Number	Element	Mulliken
1	C	0.860
2	O	-0.453
3	O	-0.497
4	O	-0.497
5	C	-0.156
6	C	-0.156
7	H	0.227
8	H	0.222
9	H	0.227
10	H	0.222

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	-4.828	4.828
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.290	0.260	0.000
y	0.260	-37.520	0.000
z	0.000	0.000	-34.626

Traceless
	x	y	z
x	3.783	0.260	0.000
y	0.260	-4.062	0.000
z	0.000	0.000	0.279

Polar
3z²-r²	0.558
x²-y²	5.230
xy	0.260
xz	0.000
yz	0.000

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

	x	y	z
x	3.633	0.119	0.000
y	0.119	4.508	0.000
z	0.000	0.000	7.067

<r²> (average value of r²) Å²

<r²>	132.891
(<r²>)^1/2	11.528

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

using model chemistry: B2PLYP/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: B2PLYP/3-21G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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