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 B3LYP/6-31G(2df,p)

	hartrees
Energy at 0K	-342.424087
Energy at 298.15K
HF Energy	-342.424087
Nuclear repulsion energy	245.502677

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 B3LYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3046	2939	59.11
2	A₁	1951	1882	562.63
3	A₁	1549	1495	3.29
4	A₁	1395	1346	0.36
5	A₁	1196	1155	226.51
6	A₁	946	913	7.98
7	A₁	836	807	31.00
8	A₁	727	701	1.00
9	A₂	3068	2961	0.00
10	A₂	1251	1207	0.00
11	A₂	1172	1131	0.00
12	A₂	153i	148i	0.00
13	B₁	3092	2983	47.75
14	B₁	1266	1222	1.52
15	B₁	858	828	0.82
16	B₁	767	740	21.74
17	B₁	146	141	1.21
18	B₂	3039	2933	29.06
19	B₂	1538	1484	2.65
20	B₂	1414	1364	17.10
21	B₂	1186	1145	2.20
22	B₂	1039	1002	275.97
23	B₂	753	727	2.27
24	B₂	506	488	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16292.8 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 15722.5 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 B3LYP/6-31G(2df,p)

A	B	C
0.26222	0.12842	0.08910

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.867
O2	0.000	0.000	2.049
O3	0.000	1.131	0.059
O4	0.000	-1.131	0.059
C5	0.000	0.777	-1.286
C6	0.000	-0.777	-1.286
H7	-0.888	1.190	-1.775
H8	0.888	1.190	-1.775
H9	0.888	-1.190	-1.775
H10	-0.888	-1.190	-1.775

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1818	1.3900	1.3900	2.2888	2.2888	3.0310	3.0310	3.0310	3.0310
O2	1.1818		2.2890	2.2890	3.4240	3.4240	4.1023	4.1023	4.1023	4.1023
O3	1.3900	2.2890		2.2613	1.3900	2.3340	2.0383	2.0383	3.0885	3.0885
O4	1.3900	2.2890	2.2613		2.3340	1.3900	3.0885	3.0885	2.0383	2.0383
C5	2.2888	3.4240	1.3900	2.3340		1.5546	1.0949	1.0949	2.2136	2.2136
C6	2.2888	3.4240	2.3340	1.3900	1.5546		2.2136	2.2136	1.0949	1.0949
H7	3.0310	4.1023	2.0383	3.0885	1.0949	2.2136		1.7760	2.9704	2.3810
H8	3.0310	4.1023	2.0383	3.0885	1.0949	2.2136	1.7760		2.3810	2.9704
H9	3.0310	4.1023	3.0885	2.0383	2.2136	1.0949	2.9704	2.3810		1.7760
H10	3.0310	4.1023	3.0885	2.0383	2.2136	1.0949	2.3810	2.9704	1.7760

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	110.840	C1	O4	C6	110.840
O2	C1	O3	125.567	O2	C1	O4	125.567
O3	C1	O4	108.865	O3	C5	C6	104.728
O3	C5	H7	109.655	O3	C5	H8	109.655
O4	C6	C5	104.728	O4	C6	H9	109.655
O4	C6	H10	109.655	C5	C6	H9	112.173
C5	C6	H10	112.173	C6	C5	H7	112.173
C6	C5	H8	112.173	H7	C5	H8	108.394
H9	C6	H10	108.394

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.523
2	O	-0.348
3	O	-0.235
4	O	-0.235
5	C	-0.107
6	C	-0.107
7	H	0.127
8	H	0.127
9	H	0.127
10	H	0.127

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	-4.570	4.570
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.708	0.000	0.000
y	0.000	-35.512	0.000
z	0.000	0.000	-35.535

Traceless
	x	y	z
x	3.816	0.000	0.000
y	0.000	-1.890	0.000
z	0.000	0.000	-1.925

Polar
3z²-r²	-3.851
x²-y²	3.804
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	4.509	0.000	0.000
y	0.000	5.404	0.000
z	0.000	0.000	7.489

<r²> (average value of r²) Å²

<r²>	128.511
(<r²>)^1/2	11.336

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYP/6-31G(2df,p)

	hartrees
Energy at 0K	-342.424373
Energy at 298.15K	-342.430661
HF Energy	-342.424373
Nuclear repulsion energy	245.855322

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 B3LYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3092	2984	19.31
2	A	3026	2920	33.97
3	A	1953	1885	553.19
4	A	1540	1486	3.62
5	A	1398	1349	2.64
6	A	1254	1210	15.84
7	A	1199	1157	141.61
8	A	1157	1116	64.11
9	A	947	914	4.42
10	A	834	804	33.53
11	A	725	700	1.17
12	A	82	79	0.23
13	B	3104	2996	32.72
14	B	3030	2924	46.08
15	B	1532	1479	3.30
16	B	1409	1360	15.32
17	B	1268	1223	3.27
18	B	1171	1130	2.81
19	B	1035	998	261.91
20	B	887	855	7.14
21	B	771	744	22.10
22	B	706	681	1.20
23	B	506	488	0.03
24	B	151	146	1.13

Unscaled Zero Point Vibrational Energy (zpe) 16387.2 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 15813.7 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 B3LYP/6-31G(2df,p)

A	B	C
0.26320	0.12869	0.08988

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

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	2.046
O3	0.000	1.131	0.052
O4	0.000	-1.131	0.052
C5	0.158	0.756	-1.280
C6	-0.158	-0.756	-1.280
H7	-0.528	1.331	-1.907
H8	1.186	0.960	-1.604
H9	0.528	-1.331	-1.907
H10	-1.186	-0.960	-1.604

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1815	1.3922	1.3922	2.2787	2.2787	3.1192	2.9019	3.1192	2.9019
O2	1.1815		2.2921	2.2921	3.4139	3.4139	4.2040	3.9561	4.2040	3.9561
O3	1.3922	2.2921		2.2615	1.3922	2.3149	2.0388	2.0441	3.1899	2.9190
O4	1.3922	2.2921	2.2615		2.3149	1.3922	3.1899	2.9190	2.0388	2.0441
C5	2.2787	3.4139	1.3922	2.3149		1.5450	1.0928	1.0972	2.2106	2.2035
C6	2.2787	3.4139	2.3149	1.3922	1.5450		2.2106	2.2035	1.0928	1.0972
H7	3.1192	4.2040	2.0388	3.1899	1.0928	2.2106		1.7796	2.8636	2.4023
H8	2.9019	3.9561	2.0441	2.9190	1.0972	2.2035	1.7796		2.4023	3.0512
H9	3.1192	4.2040	3.1899	2.0388	2.2106	1.0928	2.8636	2.4023		1.7796
H10	2.9019	3.9561	2.9190	2.0441	2.2035	1.0972	2.4023	3.0512	1.7796

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	109.848	C1	O4	C6	109.848
O2	C1	O3	125.689	O2	C1	O4	125.689
O3	C1	O4	108.623	O3	C5	C6	103.901
O3	C5	H7	109.674	O3	C5	H8	109.825
O4	C6	C5	103.901	O4	C6	H9	109.674
O4	C6	H10	109.825	C5	C6	H9	112.742
C5	C6	H10	111.897	C6	C5	H7	112.742
C6	C5	H8	111.897	H7	C5	H8	108.702
H9	C6	H10	108.702

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.521
2	O	-0.348
3	O	-0.235
4	O	-0.235
5	C	-0.104
6	C	-0.104
7	H	0.131
8	H	0.123
9	H	0.131
10	H	0.123

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	-4.542	4.542
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.762	0.140	0.000
y	0.140	-35.520	0.000
z	0.000	0.000	-35.410

Traceless
	x	y	z
x	3.703	0.140	0.000
y	0.140	-1.934	0.000
z	0.000	0.000	-1.769

Polar
3z²-r²	-3.538
x²-y²	3.758
xy	0.140
xz	0.000
yz	0.000

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

	x	y	z
x	4.562	0.128	0.000
y	0.128	5.364	0.000
z	0.000	0.000	7.471

<r²> (average value of r²) Å²

<r²>	127.827
(<r²>)^1/2	11.306

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

using model chemistry: B3LYP/6-31G(2df,p)

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: B3LYP/6-31G(2df,p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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