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 mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-342.364039
Energy at 298.15K
HF Energy	-342.364039
Nuclear repulsion energy	245.938445

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 mPW1PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3084	2956	64.98
2	A₁	1937	1856	659.08
3	A₁	1538	1474	0.75
4	A₁	1397	1339	0.05
5	A₁	1230	1179	235.41
6	A₁	973	933	10.71
7	A₁	846	811	38.19
8	A₁	729	698	0.70
9	A₂	3117	2987	0.00
10	A₂	1252	1200	0.00
11	A₂	1167	1118	0.00
12	A₂	171i	164i	0.00
13	B₁	3139	3008	38.35
14	B₁	1268	1215	2.12
15	B₁	862	826	0.42
16	B₁	769	737	21.88
17	B₁	143	137	1.44
18	B₂	3077	2948	21.95
19	B₂	1527	1463	5.87
20	B₂	1399	1341	15.00
21	B₂	1214	1163	4.54
22	B₂	1058	1014	296.03
23	B₂	757	726	1.90
24	B₂	507	486	0.02

Unscaled Zero Point Vibrational Energy (zpe) 16408.9 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 15724.7 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 mPW1PW91/aug-cc-pVDZ

A	B	C
0.26377	0.12874	0.08946

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.864
O2	0.000	0.000	2.048
O3	0.000	1.128	0.057
O4	0.000	-1.128	0.057
C5	0.000	0.772	-1.283
C6	0.000	-0.772	-1.283
H7	-0.891	1.188	-1.769
H8	0.891	1.188	-1.769
H9	0.891	-1.188	-1.769
H10	-0.891	-1.188	-1.769

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1846	1.3868	1.3868	2.2815	2.2815	3.0226	3.0226	3.0226	3.0226
O2	1.1846		2.2886	2.2886	3.4199	3.4199	4.0959	4.0959	4.0959	4.0959
O3	1.3868	2.2886		2.2562	1.3868	2.3253	2.0327	2.0327	3.0812	3.0812
O4	1.3868	2.2886	2.2562		2.3253	1.3868	3.0812	3.0812	2.0327	2.0327
C5	2.2815	3.4199	1.3868	2.3253		1.5440	1.0970	1.0970	2.2074	2.2074
C6	2.2815	3.4199	2.3253	1.3868	1.5440		2.2074	2.2074	1.0970	1.0970
H7	3.0226	4.0959	2.0327	3.0812	1.0970	2.2074		1.7828	2.9708	2.3764
H8	3.0226	4.0959	2.0327	3.0812	1.0970	2.2074	1.7828		2.3764	2.9708
H9	3.0226	4.0959	3.0812	2.0327	2.2074	1.0970	2.9708	2.3764		1.7828
H10	3.0226	4.0959	3.0812	2.0327	2.2074	1.0970	2.3764	2.9708	1.7828

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	110.686	C1	O4	C6	110.686
O2	C1	O3	125.565	O2	C1	O4	125.565
O3	C1	O4	108.870	O3	C5	C6	104.879
O3	C5	H7	109.285	O3	C5	H8	109.285
O4	C6	C5	104.879	O4	C6	H9	109.285
O4	C6	H10	109.285	C5	C6	H9	112.296
C5	C6	H10	112.296	C6	C5	H7	112.296
C6	C5	H8	112.296	H7	C5	H8	108.691
H9	C6	H10	108.691

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.921
2	O	-0.493
3	O	-0.554
4	O	-0.554
5	C	0.882
6	C	0.882
7	H	-0.271
8	H	-0.271
9	H	-0.271
10	H	-0.271

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	-4.927	4.927
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.215	0.000	0.000
y	0.000	-36.191	0.000
z	0.000	0.000	-36.459

Traceless
	x	y	z
x	4.111	0.000	0.000
y	0.000	-1.854	0.000
z	0.000	0.000	-2.256

Polar
3z²-r²	-4.513
x²-y²	3.977
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	5.108	0.000	0.000
y	0.000	6.385	0.000
z	0.000	0.000	8.436

<r²> (average value of r²) Å²

<r²>	128.540
(<r²>)^1/2	11.338

Conformer 2 (C2)

Jump to S1C1

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-342.364579
Energy at 298.15K	-342.370961
HF Energy	-342.364579
Nuclear repulsion energy	246.403380

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 mPW1PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3141	3010	16.90
2	A	3065	2937	39.01
3	A	1940	1859	645.66
4	A	1528	1464	0.99
5	A	1400	1342	2.81
6	A	1256	1203	24.03
7	A	1225	1174	182.16
8	A	1154	1106	25.60
9	A	973	932	4.73
10	A	842	807	40.97
11	A	726	696	0.89
12	A	116	111	0.34
13	B	3153	3021	24.27
14	B	3068	2940	40.76
15	B	1519	1455	7.07
16	B	1393	1335	13.13
17	B	1270	1217	5.00
18	B	1192	1142	4.09
19	B	1052	1008	279.31
20	B	898	860	7.46
21	B	776	743	22.17
22	B	701	672	0.81
23	B	507	486	0.08
24	B	149	143	1.26

Unscaled Zero Point Vibrational Energy (zpe) 16521.6 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 15832.7 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 mPW1PW91/aug-cc-pVDZ

A	B	C
0.26505	0.12910	0.09048

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.860
O2	0.000	0.000	2.044
O3	0.000	1.128	0.048
O4	0.000	-1.128	0.048
C5	0.179	0.745	-1.275
C6	-0.179	-0.745	-1.275
H7	-0.477	1.341	-1.918
H8	1.224	0.918	-1.570
H9	0.477	-1.341	-1.918
H10	-1.224	-0.918	-1.570

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1843	1.3896	1.3896	2.2684	2.2684	3.1213	2.8710	3.1213	2.8710
O2	1.1843		2.2924	2.2924	3.4067	3.4067	4.2101	3.9242	4.2101	3.9242
O3	1.3896	2.2924		2.2562	1.3896	2.3006	2.0348	2.0396	3.1924	2.8814
O4	1.3896	2.2924	2.2562		2.3006	1.3896	3.1924	2.8814	2.0348	2.0396
C5	2.2684	3.4067	1.3896	2.3006		1.5323	1.0948	1.0996	2.2032	2.1953
C6	2.2684	3.4067	2.3006	1.3896	1.5323		2.2032	2.1953	1.0948	1.0996
H7	3.1213	4.2101	2.0348	3.1924	1.0948	2.2032		1.7873	2.8469	2.4046
H8	2.8710	3.9242	2.0396	2.8814	1.0996	2.1953	1.7873		2.4046	3.0598
H9	3.1213	4.2101	3.1924	2.0348	2.2032	1.0948	2.8469	2.4046		1.7873
H10	2.8710	3.9242	2.8814	2.0396	2.1953	1.0996	2.4046	3.0598	1.7873

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	109.415	C1	O4	C6	109.415
O2	C1	O3	125.724	O2	C1	O4	125.724
O3	C1	O4	108.553	O3	C5	C6	103.774
O3	C5	H7	109.400	O3	C5	H8	109.502
O4	C6	C5	103.774	O4	C6	H9	109.400
O4	C6	H10	109.502	C5	C6	H9	112.934
C5	C6	H10	112.000	C6	C5	H7	112.934
C6	C5	H8	112.000	H7	C5	H8	109.073
H9	C6	H10	109.073

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.931
2	O	-0.504
3	O	-0.561
4	O	-0.561
5	C	0.888
6	C	0.888
7	H	-0.245
8	H	-0.296
9	H	-0.245
10	H	-0.296

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	-4.891	4.891
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.302	0.230	0.000
y	0.230	-36.214	0.000
z	0.000	0.000	-36.269

Traceless
	x	y	z
x	3.939	0.230	0.000
y	0.230	-1.929	0.000
z	0.000	0.000	-2.011

Polar
3z²-r²	-4.021
x²-y²	3.912
xy	0.230
xz	0.000
yz	0.000

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

	x	y	z
x	5.215	0.157	0.000
y	0.157	6.325	0.000
z	0.000	0.000	8.403

<r²> (average value of r²) Å²

<r²>	127.657
(<r²>)^1/2	11.299

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

using model chemistry: mPW1PW91/aug-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: mPW1PW91/aug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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