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/cc-pVDZ

	hartrees
Energy at 0K	-342.302092
Energy at 298.15K
HF Energy	-342.302092
Nuclear repulsion energy	246.662514

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3080	2960	56.53
2	A₁	1980	1903	633.04
3	A₁	1528	1469	2.42
4	A₁	1392	1338	2.22
5	A₁	1248	1199	241.10
6	A₁	971	933	10.10
7	A₁	861	828	32.32
8	A₁	730	701	0.86
9	A₂	3110	2989	0.00
10	A₂	1245	1197	0.00
11	A₂	1159	1114	0.00
12	A₂	174i	167i	0.00
13	B₁	3132	3010	44.95
14	B₁	1263	1214	1.55
15	B₁	855	822	0.45
16	B₁	771	741	21.39
17	B₁	141	135	1.46
18	B₂	3071	2952	29.39
19	B₂	1516	1457	7.11
20	B₂	1405	1351	28.78
21	B₂	1227	1180	5.79
22	B₂	1080	1038	298.43
23	B₂	761	732	0.96
24	B₂	512	492	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16431.3 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 15793.8 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/cc-pVDZ

A	B	C
0.26518	0.12961	0.09003

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

Geometric Data calculated at B1B95/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.860
O2	0.000	0.000	2.041
O3	0.000	1.125	0.058
O4	0.000	-1.125	0.058
C5	0.000	0.770	-1.278
C6	0.000	-0.770	-1.278
H7	-0.890	1.186	-1.769
H8	0.890	1.186	-1.769
H9	0.890	-1.186	-1.769
H10	-0.890	-1.186	-1.769

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1818	1.3815	1.3815	2.2719	2.2719	3.0181	3.0181	3.0181	3.0181
O2	1.1818		2.2805	2.2805	3.4073	3.4073	4.0889	4.0889	4.0889	4.0889
O3	1.3815	2.2805		2.2495	1.3815	2.3182	2.0330	2.0330	3.0769	3.0769
O4	1.3815	2.2805	2.2495		2.3182	1.3815	3.0769	3.0769	2.0330	2.0330
C5	2.2719	3.4073	1.3815	2.3182		1.5405	1.0983	1.0983	2.2045	2.2045
C6	2.2719	3.4073	2.3182	1.3815	1.5405		2.2045	2.2045	1.0983	1.0983
H7	3.0181	4.0889	2.0330	3.0769	1.0983	2.2045		1.7800	2.9652	2.3714
H8	3.0181	4.0889	2.0330	3.0769	1.0983	2.2045	1.7800		2.3714	2.9652
H9	3.0181	4.0889	3.0769	2.0330	2.2045	1.0983	2.9652	2.3714		1.7800
H10	3.0181	4.0889	3.0769	2.0330	2.2045	1.0983	2.3714	2.9652	1.7800

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	110.626	C1	O4	C6	110.626
O2	C1	O3	125.494	O2	C1	O4	125.494
O3	C1	O4	109.012	O3	C5	C6	104.868
O3	C5	H7	109.604	O3	C5	H8	109.604
O4	C6	C5	104.868	O4	C6	H9	109.604
O4	C6	H10	109.604	C5	C6	H9	112.225
C5	C6	H10	112.225	C6	C5	H7	112.225
C6	C5	H8	112.225	H7	C5	H8	108.256
H9	C6	H10	108.256

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.352
2	O	-0.211
3	O	-0.266
4	O	-0.266
5	C	0.099
6	C	0.099
7	H	0.048
8	H	0.048
9	H	0.048
10	H	0.048

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	-4.626	4.626
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.722	0.000	0.000
y	0.000	-35.695	0.000
z	0.000	0.000	-35.265

Traceless
	x	y	z
x	3.758	0.000	0.000
y	0.000	-2.201	0.000
z	0.000	0.000	-1.556

Polar
3z²-r²	-3.113
x²-y²	3.973
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	4.186	0.000	0.000
y	0.000	5.087	0.000
z	0.000	0.000	7.198

<r²> (average value of r²) Å²

<r²>	127.466
(<r²>)^1/2	11.290

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B1B95/cc-pVDZ

	hartrees
Energy at 0K	-342.302812
Energy at 298.15K	-342.309219
HF Energy	-342.302812
Nuclear repulsion energy	247.221078

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3143	3021	18.45
2	A	3055	2937	29.45
3	A	1983	1906	617.38
4	A	1515	1456	2.95
5	A	1400	1346	9.70
6	A	1254	1205	45.08
7	A	1239	1190	166.15
8	A	1149	1104	18.53
9	A	973	936	4.25
10	A	856	823	35.73
11	A	727	699	1.06
12	A	132	127	0.38
13	B	3152	3030	26.14
14	B	3059	2941	52.59
15	B	1507	1448	8.47
16	B	1399	1344	25.45
17	B	1269	1220	5.46
18	B	1199	1152	4.80
19	B	1072	1030	281.66
20	B	903	868	3.85
21	B	778	748	22.54
22	B	690	664	0.54
23	B	513	493	0.03
24	B	149	143	1.35

Unscaled Zero Point Vibrational Energy (zpe) 16557.1 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 15914.7 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 B1B95/cc-pVDZ

A	B	C
0.26663	0.13008	0.09126

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

Geometric Data calculated at B1B95/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.855
O2	0.000	0.000	2.036
O3	0.000	1.125	0.047
O4	0.000	-1.125	0.047
C5	0.193	0.738	-1.268
C6	-0.193	-0.738	-1.268
H7	-0.437	1.346	-1.928
H8	1.247	0.887	-1.551
H9	0.437	-1.346	-1.928
H10	-1.247	-0.887	-1.551

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1814	1.3847	1.3847	2.2559	2.2559	3.1215	2.8509	3.1215	2.8509
O2	1.1814		2.2849	2.2849	3.3913	3.3913	4.2088	3.8995	4.2088	3.8995
O3	1.3847	2.2849		2.2501	1.3847	2.2892	2.0349	2.0407	3.1933	2.8562
O4	1.3847	2.2849	2.2501		2.2892	1.3847	3.1933	2.8562	2.0349	2.0407
C5	2.2559	3.3913	1.3847	2.2892		1.5264	1.0957	1.1013	2.1996	2.1900
C6	2.2559	3.3913	2.2892	1.3847	1.5264		2.1996	2.1900	1.0957	1.1013
H7	3.1215	4.2088	2.0349	3.1933	1.0957	2.1996		1.7855	2.8299	2.4053
H8	2.8509	3.8995	2.0407	2.8562	1.1013	2.1900	1.7855		2.4053	3.0610
H9	3.1215	4.2088	3.1933	2.0349	2.1996	1.0957	2.8299	2.4053		1.7855
H10	2.8509	3.8995	2.8562	2.0407	2.1900	1.1013	2.4053	3.0610	1.7855

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	109.090	C1	O4	C6	109.090
O2	C1	O3	125.663	O2	C1	O4	125.663
O3	C1	O4	108.674	O3	C5	C6	103.588
O3	C5	H7	109.695	O3	C5	H8	109.820
O4	C6	C5	103.588	O4	C6	H9	109.695
O4	C6	H10	109.820	C5	C6	H9	113.019
C5	C6	H10	111.888	C6	C5	H7	113.019
C6	C5	H8	111.888	H7	C5	H8	108.716
H9	C6	H10	108.716

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.350
2	O	-0.208
3	O	-0.267
4	O	-0.267
5	C	0.101
6	C	0.101
7	H	0.049
8	H	0.047
9	H	0.049
10	H	0.047

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	-4.580	4.580
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.805	0.160	0.000
y	0.160	-35.693	0.000
z	0.000	0.000	-35.078

Traceless
	x	y	z
x	3.580	0.160	0.000
y	0.160	-2.252	0.000
z	0.000	0.000	-1.329

Polar
3z²-r²	-2.657
x²-y²	3.888
xy	0.160
xz	0.000
yz	0.000

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

	x	y	z
x	4.282	0.161	0.000
y	0.161	5.030	0.000
z	0.000	0.000	7.165

<r²> (average value of r²) Å²

<r²>	126.412
(<r²>)^1/2	11.243

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

using model chemistry: B1B95/cc-pVDZ

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/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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