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 PBEPBEultrafine/cc-pVDZ

	hartrees
Energy at 0K	-342.046095
Energy at 298.15K
HF Energy	-342.046095
Nuclear repulsion energy	243.360471

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 PBEPBEultrafine/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2973	2956	60.02
2	A₁	1889	1878	526.82
3	A₁	1467	1459	1.95
4	A₁	1329	1322	1.33
5	A₁	1153	1146	201.37
6	A₁	933	928	9.34
7	A₁	804	799	30.59
8	A₁	700	696	0.70
9	A₂	2999	2982	0.00
10	A₂	1192	1185	0.00
11	A₂	1115	1108	0.00
12	A₂	164i	163i	0.00
13	B₁	3022	3004	48.03
14	B₁	1209	1202	0.82
15	B₁	824	819	0.16
16	B₁	717	713	12.93
17	B₁	148	147	1.31
18	B₂	2965	2948	31.85
19	B₂	1456	1448	4.07
20	B₂	1343	1335	19.63
21	B₂	1141	1134	1.25
22	B₂	1003	997	274.36
23	B₂	727	723	3.84
24	B₂	486	484	0.16

Unscaled Zero Point Vibrational Energy (zpe) 15715.9 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 15624.8 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 PBEPBEultrafine/cc-pVDZ

A	B	C
0.25768	0.12636	0.08766

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

Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.870
O2	0.000	0.000	2.067
O3	0.000	1.144	0.059
O4	0.000	-1.144	0.059
C5	0.000	0.777	-1.295
C6	0.000	-0.777	-1.295
H7	-0.900	1.198	-1.791
H8	0.900	1.198	-1.791
H9	0.900	-1.198	-1.791
H10	-0.900	-1.198	-1.791

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1972	1.4024	1.4024	2.3003	2.3003	3.0539	3.0539	3.0539	3.0539
O2	1.1972		2.3114	2.3114	3.4508	3.4508	4.1389	4.1389	4.1389	4.1389
O3	1.4024	2.3114		2.2880	1.4024	2.3504	2.0577	2.0577	3.1172	3.1172
O4	1.4024	2.3114	2.2880		2.3504	1.4024	3.1172	3.1172	2.0577	2.0577
C5	2.3003	3.4508	1.4024	2.3504		1.5548	1.1102	1.1102	2.2267	2.2267
C6	2.3003	3.4508	2.3504	1.4024	1.5548		2.2267	2.2267	1.1102	1.1102
H7	3.0539	4.1389	2.0577	3.1172	1.1102	2.2267		1.7995	2.9967	2.3963
H8	3.0539	4.1389	2.0577	3.1172	1.1102	2.2267	1.7995		2.3963	2.9967
H9	3.0539	4.1389	3.1172	2.0577	2.2267	1.1102	2.9967	2.3963		1.7995
H10	3.0539	4.1389	3.1172	2.0577	2.2267	1.1102	2.3963	2.9967	1.7995

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	110.190	C1	O4	C6	110.190
O2	C1	O3	125.342	O2	C1	O4	125.342
O3	C1	O4	109.315	O3	C5	C6	105.152
O3	C5	H7	109.405	O3	C5	H8	109.405
O4	C6	C5	105.152	O4	C6	H9	109.405
O4	C6	H10	109.405	C5	C6	H9	112.268
C5	C6	H10	112.268	C6	C5	H7	112.268
C6	C5	H8	112.268	H7	C5	H8	108.269
H9	C6	H10	108.269

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.269
2	O	-0.178
3	O	-0.219
4	O	-0.219
5	C	0.078
6	C	0.078
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	-4.427	4.427
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.075	0.000	0.000
y	0.000	-35.721	0.000
z	0.000	0.000	-35.296

Traceless
	x	y	z
x	3.433	0.000	0.000
y	0.000	-2.035	0.000
z	0.000	0.000	-1.399

Polar
3z²-r²	-2.797
x²-y²	3.646
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	4.358	0.000	0.000
y	0.000	5.409	0.000
z	0.000	0.000	7.719

<r²> (average value of r²) Å²

<r²>	130.370
(<r²>)^1/2	11.418

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBEPBEultrafine/cc-pVDZ

	hartrees
Energy at 0K	-342.046796
Energy at 298.15K	-342.053064
HF Energy	-342.046796
Nuclear repulsion energy	243.889245

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 PBEPBEultrafine/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3033	3015	19.56
2	A	2947	2930	31.89
3	A	1891	1880	513.62
4	A	1455	1446	2.22
5	A	1336	1328	6.50
6	A	1199	1192	14.78
7	A	1152	1146	134.48
8	A	1100	1094	45.23
9	A	935	929	4.48
10	A	799	794	33.35
11	A	697	693	0.88
12	A	136	135	0.34
13	B	3042	3024	27.89
14	B	2953	2935	57.22
15	B	1447	1439	5.40
16	B	1336	1329	17.04
17	B	1211	1204	3.40
18	B	1119	1112	2.85
19	B	996	990	249.07
20	B	863	858	11.11
21	B	726	722	14.02
22	B	665	661	1.39
23	B	486	483	0.30
24	B	156	155	1.22

Unscaled Zero Point Vibrational Energy (zpe) 15839.5 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 15747.7 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 PBEPBEultrafine/cc-pVDZ

A	B	C
0.25905	0.12678	0.08882

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

Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.865
O2	0.000	0.000	2.062
O3	0.000	1.144	0.049
O4	0.000	-1.144	0.049
C5	0.193	0.746	-1.286
C6	-0.193	-0.746	-1.286
H7	-0.447	1.359	-1.950
H8	1.258	0.900	-1.572
H9	0.447	-1.359	-1.950
H10	-1.258	-0.900	-1.572

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1969	1.4058	1.4058	2.2847	2.2847	3.1577	2.8865	3.1577	2.8865
O2	1.1969		2.3160	2.3160	3.4353	3.4353	4.2595	3.9496	4.2595	3.9496
O3	1.4058	2.3160		2.2887	1.4058	2.3216	2.0592	2.0660	3.2341	2.8960
O4	1.4058	2.3160	2.2887		2.3216	1.4058	3.2341	2.8960	2.0592	2.0660
C5	2.2847	3.4353	1.4058	2.3216		1.5406	1.1073	1.1134	2.2214	2.2122
C6	2.2847	3.4353	2.3216	1.4058	1.5406		2.2214	2.2122	1.1073	1.1134
H7	3.1577	4.2595	2.0592	3.2341	1.1073	2.2214		1.8052	2.8604	2.4291
H8	2.8865	3.9496	2.0660	2.8960	1.1134	2.2122	1.8052		2.4291	3.0928
H9	3.1577	4.2595	3.2341	2.0592	2.2214	1.1073	2.8604	2.4291		1.8052
H10	2.8865	3.9496	2.8960	2.0660	2.2122	1.1134	2.4291	3.0928	1.8052

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	108.695	C1	O4	C6	108.695
O2	C1	O3	125.512	O2	C1	O4	125.512
O3	C1	O4	108.977	O3	C5	C6	103.894
O3	C5	H7	109.469	O3	C5	H8	109.646
O4	C6	C5	103.894	O4	C6	H9	109.469
O4	C6	H10	109.646	C5	C6	H9	113.027
C5	C6	H10	111.921	C6	C5	H7	113.027
C6	C5	H8	111.921	H7	C5	H8	108.759
H9	C6	H10	108.759

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.268
2	O	-0.175
3	O	-0.221
4	O	-0.221
5	C	0.081
6	C	0.081
7	H	0.047
8	H	0.046
9	H	0.047
10	H	0.046

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	-4.381	4.381
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.163	0.132	0.000
y	0.132	-35.721	0.000
z	0.000	0.000	-35.122

Traceless
	x	y	z
x	3.258	0.132	0.000
y	0.132	-2.078	0.000
z	0.000	0.000	-1.180

Polar
3z²-r²	-2.360
x²-y²	3.557
xy	0.132
xz	0.000
yz	0.000

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

	x	y	z
x	4.467	0.181	0.000
y	0.181	5.351	0.000
z	0.000	0.000	7.681

<r²> (average value of r²) Å²

<r²>	129.324
(<r²>)^1/2	11.372

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

using model chemistry: PBEPBEultrafine/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: PBEPBEultrafine/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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