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 PBE1PBE/aug-cc-pVTZ

	hartrees
Energy at 0K	-342.160087
Energy at 298.15K
HF Energy	-342.160087
Nuclear repulsion energy	246.825130

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 PBE1PBE/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3066	2948	61.34
2	A₁	1946	1871	666.91
3	A₁	1547	1487	0.91
4	A₁	1398	1345	0.00
5	A₁	1234	1186	246.09
6	A₁	967	930	8.66
7	A₁	853	820	37.24
8	A₁	733	705	0.89
9	A₂	3089	2970	0.00
10	A₂	1261	1213	0.00
11	A₂	1170	1125	0.00
12	A₂	170i	163i	0.00
13	B₁	3113	2993	35.26
14	B₁	1274	1225	2.29
15	B₁	861	828	0.38
16	B₁	777	747	21.95
17	B₁	145	140	1.34
18	B₂	3059	2941	20.38
19	B₂	1534	1475	6.71
20	B₂	1415	1361	13.01
21	B₂	1219	1172	4.40
22	B₂	1063	1022	299.24
23	B₂	759	730	1.58
24	B₂	513	493	0.05

Unscaled Zero Point Vibrational Energy (zpe) 16413.3 cm^-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 15781.4 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 PBE1PBE/aug-cc-pVTZ

A	B	C
0.26565	0.12965	0.09008

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

Geometric Data calculated at PBE1PBE/aug-cc-pVTZ

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	2.040
O3	0.000	1.124	0.057
O4	0.000	-1.124	0.057
C5	0.000	0.771	-1.279
C6	0.000	-0.771	-1.279
H7	-0.887	1.183	-1.765
H8	0.887	1.183	-1.765
H9	0.887	-1.183	-1.765
H10	-0.887	-1.183	-1.765

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1787	1.3818	1.3818	2.2751	2.2751	3.0143	3.0143	3.0143	3.0143
O2	1.1787		2.2793	2.2793	3.4075	3.4075	4.0826	4.0826	4.0826	4.0826
O3	1.3818	2.2793		2.2471	1.3818	2.3182	2.0275	2.0275	3.0704	3.0704
O4	1.3818	2.2793	2.2471		2.3182	1.3818	3.0704	3.0704	2.0275	2.0275
C5	2.2751	3.4075	1.3818	2.3182		1.5420	1.0919	1.0919	2.2002	2.2002
C6	2.2751	3.4075	2.3182	1.3818	1.5420		2.2002	2.2002	1.0919	1.0919
H7	3.0143	4.0826	2.0275	3.0704	1.0919	2.2002		1.7730	2.9567	2.3661
H8	3.0143	4.0826	2.0275	3.0704	1.0919	2.2002	1.7730		2.3661	2.9567
H9	3.0143	4.0826	3.0704	2.0275	2.2002	1.0919	2.9567	2.3661		1.7730
H10	3.0143	4.0826	3.0704	2.0275	2.2002	1.0919	2.3661	2.9567	1.7730

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	110.817	C1	O4	C6	110.817
O2	C1	O3	125.600	O2	C1	O4	125.600
O3	C1	O4	108.800	O3	C5	C6	104.783
O3	C5	H7	109.537	O3	C5	H8	109.537
O4	C6	C5	104.783	O4	C6	H9	109.537
O4	C6	H10	109.537	C5	C6	H9	112.172
C5	C6	H10	112.172	C6	C5	H7	112.172
C6	C5	H8	112.172	H7	C5	H8	108.560
H9	C6	H10	108.560

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.350
2	O	-0.478
3	O	-0.258
4	O	-0.258
5	C	-0.171
6	C	-0.171
7	H	0.246
8	H	0.246
9	H	0.246
10	H	0.246

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	-4.858	4.858
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.153	0.000	0.000
y	0.000	-36.113	0.000
z	0.000	0.000	-36.415

Traceless
	x	y	z
x	4.110	0.000	0.000
y	0.000	-1.829	0.000
z	0.000	0.000	-2.281

Polar
3z²-r²	-4.563
x²-y²	3.960
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	5.143	0.000	0.000
y	0.000	6.410	0.000
z	0.000	0.000	8.384

<r²> (average value of r²) Å²

<r²>	127.766
(<r²>)^1/2	11.303

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBE1PBE/aug-cc-pVTZ

	hartrees
Energy at 0K	-342.160600
Energy at 298.15K	-342.166986
HF Energy	-342.160600
Nuclear repulsion energy	247.294302

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 PBE1PBE/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3116	2996	18.44
2	A	3043	2926	34.08
3	A	1949	1874	653.16
4	A	1535	1476	1.18
5	A	1402	1348	2.05
6	A	1265	1216	26.32
7	A	1229	1181	187.97
8	A	1159	1114	27.29
9	A	968	931	3.64
10	A	849	816	40.23
11	A	731	702	1.09
12	A	111	106	0.32
13	B	3127	3007	20.90
14	B	3048	2931	39.25
15	B	1527	1468	7.81
16	B	1408	1354	11.47
17	B	1277	1228	5.26
18	B	1197	1151	3.92
19	B	1056	1016	282.92
20	B	899	864	6.74
21	B	783	753	22.17
22	B	698	672	0.63
23	B	513	494	0.12
24	B	150	145	1.20

Unscaled Zero Point Vibrational Energy (zpe) 16520.2 cm^-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 15884.2 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 PBE1PBE/aug-cc-pVTZ

A	B	C
0.26691	0.13003	0.09110

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

Geometric Data calculated at PBE1PBE/aug-cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.858
O2	0.000	0.000	2.036
O3	0.000	1.124	0.049
O4	0.000	-1.124	0.049
C5	0.177	0.744	-1.271
C6	-0.177	-0.744	-1.271
H7	-0.477	1.335	-1.913
H8	1.216	0.916	-1.568
H9	0.477	-1.335	-1.913
H10	-1.216	-0.916	-1.568

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1783	1.3846	1.3846	2.2619	2.2619	3.1117	2.8641	3.1117	2.8641
O2	1.1783		2.2829	2.2829	3.3942	3.3942	4.1951	3.9125	4.1951	3.9125
O3	1.3846	2.2829		2.2475	1.3846	2.2938	2.0294	2.0338	3.1807	2.8733
O4	1.3846	2.2829	2.2475		2.2938	1.3846	3.1807	2.8733	2.0294	2.0338
C5	2.2619	3.3942	1.3846	2.2938		1.5296	1.0897	1.0946	2.1959	2.1878
C6	2.2619	3.3942	2.2938	1.3846	1.5296		2.1959	2.1878	1.0897	1.0946
H7	3.1117	4.1951	2.0294	3.1807	1.0897	2.1959		1.7774	2.8341	2.3943
H8	2.8641	3.9125	2.0338	2.8733	1.0946	2.1878	1.7774		2.3943	3.0457
H9	3.1117	4.1951	3.1807	2.0294	2.1959	1.0897	2.8341	2.3943		1.7774
H10	2.8641	3.9125	2.8733	2.0338	2.1878	1.0946	2.3943	3.0457	1.7774

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	109.529	C1	O4	C6	109.529
O2	C1	O3	125.748	O2	C1	O4	125.748
O3	C1	O4	108.505	O3	C5	C6	103.722
O3	C5	H7	109.634	O3	C5	H8	109.683
O4	C6	C5	103.722	O4	C6	H9	109.634
O4	C6	H10	109.683	C5	C6	H9	112.855
C5	C6	H10	111.894	C6	C5	H7	112.855
C6	C5	H8	111.894	H7	C5	H8	108.923
H9	C6	H10	108.923

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.380
2	O	-0.489
3	O	-0.273
4	O	-0.273
5	C	-0.184
6	C	-0.184
7	H	0.275
8	H	0.236
9	H	0.275
10	H	0.236

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	-4.823	4.823
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.247	0.224	0.000
y	0.224	-36.138	0.000
z	0.000	0.000	-36.221

Traceless
	x	y	z
x	3.932	0.224	0.000
y	0.224	-1.903	0.000
z	0.000	0.000	-2.029

Polar
3z²-r²	-4.058
x²-y²	3.891
xy	0.224
xz	0.000
yz	0.000

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

	x	y	z
x	5.251	0.158	0.000
y	0.158	6.349	0.000
z	0.000	0.000	8.350

<r²> (average value of r²) Å²

<r²>	126.887
(<r²>)^1/2	11.264

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

using model chemistry: PBE1PBE/aug-cc-pVTZ

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: PBE1PBE/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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