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 B1B95/6-31+G**

	hartrees
Energy at 0K	-342.291636
Energy at 298.15K
HF Energy	-342.291636
Nuclear repulsion energy	246.408802

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 B1B95/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3094	2960	58.81
2	A₁	1960	1875	685.39
3	A₁	1558	1490	1.93
4	A₁	1406	1345	0.42
5	A₁	1244	1190	257.91
6	A₁	963	921	8.28
7	A₁	854	817	36.86
8	A₁	725	694	0.86
9	A₂	3126	2990	0.00
10	A₂	1258	1203	0.00
11	A₂	1172	1121	0.00
12	A₂	185i	177i	0.00
13	B₁	3147	3010	36.88
14	B₁	1275	1220	2.18
15	B₁	865	828	0.49
16	B₁	763	730	25.01
17	B₁	137	131	2.10
18	B₂	3087	2953	22.89
19	B₂	1544	1477	5.74
20	B₂	1417	1355	18.39
21	B₂	1227	1174	7.80
22	B₂	1068	1022	332.67
23	B₂	754	721	1.12
24	B₂	504	482	0.03

Unscaled Zero Point Vibrational Energy (zpe) 16480.1 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 15764.8 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 B1B95/6-31+G**

A	B	C
0.26522	0.12902	0.08973

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

Geometric Data calculated at B1B95/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.862
O2	0.000	0.000	2.047
O3	0.000	1.124	0.056
O4	0.000	-1.124	0.056
C5	0.000	0.772	-1.282
C6	0.000	-0.772	-1.282
H7	-0.887	1.186	-1.765
H8	0.887	1.186	-1.765
H9	0.887	-1.186	-1.765
H10	-0.887	-1.186	-1.765

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1847	1.3833	1.3833	2.2789	2.2789	3.0164	3.0164	3.0164	3.0164
O2	1.1847		2.2864	2.2864	3.4172	3.4172	4.0900	4.0900	4.0900	4.0900
O3	1.3833	2.2864		2.2480	1.3833	2.3204	2.0268	2.0268	3.0725	3.0725
O4	1.3833	2.2864	2.2480		2.3204	1.3833	3.0725	3.0725	2.0268	2.0268
C5	2.2789	3.4172	1.3833	2.3204		1.5440	1.0918	1.0918	2.2034	2.2034
C6	2.2789	3.4172	2.3204	1.3833	1.5440		2.2034	2.2034	1.0918	1.0918
H7	3.0164	4.0900	2.0268	3.0725	1.0918	2.2034		1.7740	2.9621	2.3722
H8	3.0164	4.0900	2.0268	3.0725	1.0918	2.2034	1.7740		2.3722	2.9621
H9	3.0164	4.0900	3.0725	2.0268	2.2034	1.0918	2.9621	2.3722		1.7740
H10	3.0164	4.0900	3.0725	2.0268	2.2034	1.0918	2.3722	2.9621	1.7740

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	110.915	C1	O4	C6	110.915
O2	C1	O3	125.655	O2	C1	O4	125.655
O3	C1	O4	108.689	O3	C5	C6	104.740
O3	C5	H7	109.382	O3	C5	H8	109.382
O4	C6	C5	104.740	O4	C6	H9	109.382
O4	C6	H10	109.382	C5	C6	H9	112.286
C5	C6	H10	112.286	C6	C5	H7	112.286
C6	C5	H8	112.286	H7	C5	H8	108.662
H9	C6	H10	108.662

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.702
2	O	-0.462
3	O	-0.357
4	O	-0.357
5	C	-0.095
6	C	-0.095
7	H	0.166
8	H	0.166
9	H	0.166
10	H	0.166

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	-5.149	5.149
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.225	0.000	0.000
y	0.000	-36.586	0.000
z	0.000	0.000	-36.203

Traceless
	x	y	z
x	4.169	0.000	0.000
y	0.000	-2.372	0.000
z	0.000	0.000	-1.797

Polar
3z²-r²	-3.594
x²-y²	4.361
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	4.725	0.000	0.000
y	0.000	5.812	0.000
z	0.000	0.000	7.973

<r²> (average value of r²) Å²

<r²>	128.221
(<r²>)^1/2	11.323

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B1B95/6-31+G**

	hartrees
Energy at 0K	-342.292558
Energy at 298.15K	-342.298960
HF Energy	-342.292558
Nuclear repulsion energy	247.036923

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 B1B95/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3155	3018	17.51
2	A	3070	2937	30.81
3	A	1965	1879	664.68
4	A	1543	1476	2.25
5	A	1412	1350	6.16
6	A	1265	1210	35.63
7	A	1236	1182	181.96
8	A	1159	1108	29.40
9	A	968	926	2.97
10	A	849	812	40.55
11	A	722	691	1.13
12	A	144	138	0.62
13	B	3164	3027	20.53
14	B	3075	2942	44.34
15	B	1534	1468	7.28
16	B	1408	1347	15.74
17	B	1279	1223	6.15
18	B	1199	1147	5.81
19	B	1060	1014	306.94
20	B	909	869	7.84
21	B	774	741	25.39
22	B	684	655	0.94
23	B	506	484	0.10
24	B	147	141	1.80

Unscaled Zero Point Vibrational Energy (zpe) 16613.1 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 15892.1 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 B1B95/6-31+G**

A	B	C
0.26684	0.12955	0.09109

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

Geometric Data calculated at B1B95/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.857
O2	0.000	0.000	2.041
O3	0.000	1.124	0.045
O4	0.000	-1.124	0.045
C5	0.203	0.736	-1.271
C6	-0.203	-0.736	-1.271
H7	-0.410	1.350	-1.930
H8	1.257	0.870	-1.535
H9	0.410	-1.350	-1.930
H10	-1.257	-0.870	-1.535

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1843	1.3869	1.3869	2.2610	2.2610	3.1235	2.8389	3.1235	2.8389
O2	1.1843		2.2912	2.2912	3.3992	3.3992	4.2140	3.8894	4.2140	3.8894
O3	1.3869	2.2912		2.2487	1.3869	2.2881	2.0291	2.0352	3.1923	2.8381
O4	1.3869	2.2912	2.2487		2.2881	1.3869	3.1923	2.8381	2.0291	2.0352
C5	2.2610	3.3992	1.3869	2.2881		1.5279	1.0895	1.0948	2.1980	2.1872
C6	2.2610	3.3992	2.2881	1.3869	1.5279		2.1980	2.1872	1.0895	1.0948
H7	3.1235	4.2140	2.0291	3.1923	1.0895	2.1980		1.7796	2.8226	2.4091
H8	2.8389	3.8894	2.0352	2.8381	1.0948	2.1872	1.7796		2.4091	3.0581
H9	3.1235	4.2140	3.1923	2.0291	2.1980	1.0895	2.8226	2.4091		1.7796
H10	2.8389	3.8894	2.8381	2.0352	2.1872	1.0948	2.4091	3.0581	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	109.193	C1	O4	C6	109.193
O2	C1	O3	125.838	O2	C1	O4	125.838
O3	C1	O4	108.324	O3	C5	C6	103.332
O3	C5	H7	109.463	O3	C5	H8	109.622
O4	C6	C5	103.332	O4	C6	H9	109.463
O4	C6	H10	109.622	C5	C6	H9	113.165
C5	C6	H10	111.959	C6	C5	H7	113.165
C6	C5	H8	111.959	H7	C5	H8	109.125
H9	C6	H10	109.125

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.714
2	O	-0.472
3	O	-0.355
4	O	-0.355
5	C	-0.103
6	C	-0.103
7	H	0.170
8	H	0.168
9	H	0.170
10	H	0.168

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	-5.087	5.087
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.315	0.315	0.000
y	0.315	-36.614	0.000
z	0.000	0.000	-35.961

Traceless
	x	y	z
x	3.973	0.315	0.000
y	0.315	-2.477	0.000
z	0.000	0.000	-1.496

Polar
3z²-r²	-2.992
x²-y²	4.300
xy	0.315
xz	0.000
yz	0.000

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

	x	y	z
x	4.860	0.151	0.000
y	0.151	5.781	0.000
z	0.000	0.000	7.951

<r²> (average value of r²) Å²

<r²>	127.043
(<r²>)^1/2	11.271

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

using model chemistry: B1B95/6-31+G**

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: B1B95/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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