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/6-31G*

	hartrees
Energy at 0K	-342.023020
Energy at 298.15K
HF Energy	-342.023020
Nuclear repulsion energy	243.333848

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2994	2944	57.33
2	A₁	1898	1866	501.40
3	A₁	1523	1498	3.15
4	A₁	1359	1336	1.53
5	A₁	1157	1138	202.71
6	A₁	932	917	7.22
7	A₁	805	792	29.22
8	A₁	700	689	0.74
9	A₂	3018	2969	0.00
10	A₂	1216	1196	0.00
11	A₂	1139	1120	0.00
12	A₂	167i	164i	0.00
13	B₁	3041	2990	50.72
14	B₁	1232	1212	0.44
15	B₁	842	829	0.32
16	B₁	711	699	15.22
17	B₁	149	146	1.57
18	B₂	2987	2938	30.43
19	B₂	1511	1486	1.75
20	B₂	1371	1348	14.00
21	B₂	1148	1129	2.99
22	B₂	1007	990	290.83
23	B₂	725	713	2.99
24	B₂	485	477	0.14

Unscaled Zero Point Vibrational Energy (zpe) 15891.1 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 15628.9 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/6-31G*

A	B	C
0.25785	0.12615	0.08756

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.871
O2	0.000	0.000	2.070
O3	0.000	1.143	0.058
O4	0.000	-1.143	0.058
C5	0.000	0.779	-1.297
C6	0.000	-0.779	-1.297
H7	-0.896	1.198	-1.788
H8	0.896	1.198	-1.788
H9	0.896	-1.198	-1.788
H10	-0.896	-1.198	-1.788

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1989	1.4026	1.4026	2.3032	2.3032	3.0505	3.0505	3.0505	3.0505
O2	1.1989		2.3138	2.3138	3.4553	3.4553	4.1373	4.1373	4.1373	4.1373
O3	1.4026	2.3138		2.2860	1.4026	2.3514	2.0523	2.0523	3.1127	3.1127
O4	1.4026	2.3138	2.2860		2.3514	1.4026	3.1127	3.1127	2.0523	2.0523
C5	2.3032	3.4553	1.4026	2.3514		1.5580	1.1042	1.1042	2.2253	2.2253
C6	2.3032	3.4553	2.3514	1.4026	1.5580		2.2253	2.2253	1.1042	1.1042
H7	3.0505	4.1373	2.0523	3.1127	1.1042	2.2253		1.7919	2.9918	2.3959
H8	3.0505	4.1373	2.0523	3.1127	1.1042	2.2253	1.7919		2.3959	2.9918
H9	3.0505	4.1373	3.1127	2.0523	2.2253	1.1042	2.9918	2.3959		1.7919
H10	3.0505	4.1373	3.1127	2.0523	2.2253	1.1042	2.3959	2.9918	1.7919

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	110.382	C1	O4	C6	110.382
O2	C1	O3	125.422	O2	C1	O4	125.422
O3	C1	O4	109.155	O3	C5	C6	105.040
O3	C5	H7	109.329	O3	C5	H8	109.329
O4	C6	C5	105.040	O4	C6	H9	109.329
O4	C6	H10	109.329	C5	C6	H9	112.296
C5	C6	H10	112.296	C6	C5	H7	112.296
C6	C5	H8	112.296	H7	C5	H8	108.461
H9	C6	H10	108.461

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.721
2	O	-0.406
3	O	-0.406
4	O	-0.406
5	C	-0.109
6	C	-0.109
7	H	0.179
8	H	0.179
9	H	0.179
10	H	0.179

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	-4.638	4.638
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.979	0.000	0.000
y	0.000	-35.698	0.000
z	0.000	0.000	-35.161

Traceless
	x	y	z
x	3.451	0.000	0.000
y	0.000	-2.128	0.000
z	0.000	0.000	-1.322

Polar
3z²-r²	-2.644
x²-y²	3.719
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	4.261	0.000	0.000
y	0.000	5.266	0.000
z	0.000	0.000	7.632

<r²> (average value of r²) Å²

<r²>	130.378
(<r²>)^1/2	11.418

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-342.023774
Energy at 298.15K	-342.030029
HF Energy	-342.023774
Nuclear repulsion energy	243.895609

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3050	3000	19.01
2	A	2970	2921	29.95
3	A	1900	1868	486.89
4	A	1510	1485	3.28
5	A	1364	1341	6.69
6	A	1222	1202	14.66
7	A	1163	1144	101.39
8	A	1117	1099	78.48
9	A	936	920	3.41
10	A	800	787	32.28
11	A	698	686	0.92
12	A	138	136	0.50
13	B	3060	3009	30.25
14	B	2976	2927	54.12
15	B	1502	1477	2.83
16	B	1364	1342	12.15
17	B	1233	1213	2.29
18	B	1127	1108	3.56
19	B	1001	985	261.06
20	B	876	862	14.34
21	B	723	711	16.39
22	B	665	654	1.29
23	B	485	477	0.26
24	B	157	155	1.42

Unscaled Zero Point Vibrational Energy (zpe) 16017.3 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 15753.1 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 PBEPBEultrafine/6-31G*

A	B	C
0.25929	0.12662	0.08878

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.866
O2	0.000	0.000	2.064
O3	0.000	1.143	0.047
O4	0.000	-1.143	0.047
C5	0.198	0.746	-1.287
C6	-0.198	-0.746	-1.287
H7	-0.433	1.360	-1.948
H8	1.259	0.892	-1.565
H9	0.433	-1.360	-1.948
H10	-1.259	-0.892	-1.565

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1986	1.4061	1.4061	2.2866	2.2866	3.1553	2.8791	3.1553	2.8791
O2	1.1986		2.3186	2.3186	3.4388	3.4388	4.2589	3.9436	4.2589	3.9436
O3	1.4061	2.3186		2.2869	1.4061	2.3211	2.0535	2.0610	3.2308	2.8859
O4	1.4061	2.3186	2.2869		2.3211	1.4061	3.2308	2.8859	2.0535	2.0610
C5	2.2866	3.4388	1.4061	2.3211		1.5428	1.1016	1.1071	2.2198	2.2096
C6	2.2866	3.4388	2.3211	1.4061	1.5428		2.2198	2.2096	1.1016	1.1071
H7	3.1553	4.2589	2.0535	3.2308	1.1016	2.2198		1.7976	2.8552	2.4294
H8	2.8791	3.9436	2.0610	2.8859	1.1071	2.2096	1.7976		2.4294	3.0865
H9	3.1553	4.2589	3.2308	2.0535	2.2198	1.1016	2.8552	2.4294		1.7976
H10	2.8791	3.9436	2.8859	2.0610	2.2096	1.1071	2.4294	3.0865	1.7976

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	108.795	C1	O4	C6	108.795
O2	C1	O3	125.593	O2	C1	O4	125.593
O3	C1	O4	108.814	O3	C5	C6	103.733
O3	C5	H7	109.345	O3	C5	H8	109.612
O4	C6	C5	103.733	O4	C6	H9	109.345
O4	C6	H10	109.612	C5	C6	H9	113.102
C5	C6	H10	111.941	C6	C5	H7	113.102
C6	C5	H8	111.941	H7	C5	H8	108.958
H9	C6	H10	108.958

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.727
2	O	-0.407
3	O	-0.406
4	O	-0.406
5	C	-0.110
6	C	-0.110
7	H	0.182
8	H	0.176
9	H	0.182
10	H	0.176

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	-4.579	4.579
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.039	0.196	0.000
y	0.196	-35.721	0.000
z	0.000	0.000	-34.991

Traceless
	x	y	z
x	3.317	0.196	0.000
y	0.196	-2.206	0.000
z	0.000	0.000	-1.111

Polar
3z²-r²	-2.222
x²-y²	3.682
xy	0.196
xz	0.000
yz	0.000

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

	x	y	z
x	4.350	0.152	0.000
y	0.152	5.209	0.000
z	0.000	0.000	7.596

<r²> (average value of r²) Å²

<r²>	129.275
(<r²>)^1/2	11.370

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

using model chemistry: PBEPBEultrafine/6-31G*

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/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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