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 PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-342.151977
Energy at 298.15K
HF Energy	-342.151977
Nuclear repulsion energy	243.973434

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 PBEPBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2975	2954	62.87
2	A₁	1870	1857	546.10
3	A₁	1494	1484	1.03
4	A₁	1340	1331	0.04
5	A₁	1141	1133	207.78
6	A₁	925	919	7.85
7	A₁	797	792	35.81
8	A₁	701	696	0.70
9	A₂	2994	2974	0.00
10	A₂	1211	1203	0.00
11	A₂	1127	1119	0.00
12	A₂	159i	158i	0.00
13	B₁	3018	2997	42.85
14	B₁	1224	1215	1.11
15	B₁	834	828	0.20
16	B₁	725	720	14.33
17	B₁	149	148	1.28
18	B₂	2969	2948	26.67
19	B₂	1483	1473	3.75
20	B₂	1357	1348	10.00
21	B₂	1134	1126	0.58
22	B₂	987	980	279.91
23	B₂	721	716	4.59
24	B₂	486	483	0.43

Unscaled Zero Point Vibrational Energy (zpe) 15750.7 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 15642.0 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 PBEPBE/cc-pVTZ

A	B	C
0.25931	0.12678	0.08801

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.872
O2	0.000	0.000	2.063
O3	0.000	1.141	0.058
O4	0.000	-1.141	0.058
C5	0.000	0.776	-1.294
C6	0.000	-0.776	-1.294
H7	-0.893	1.192	-1.784
H8	0.893	1.192	-1.784
H9	0.893	-1.192	-1.784
H10	-0.893	-1.192	-1.784

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1912	1.4009	1.4009	2.3008	2.3008	3.0444	3.0444	3.0444	3.0444
O2	1.1912		2.3063	2.3063	3.4457	3.4457	4.1247	4.1247	4.1247	4.1247
O3	1.4009	2.3063		2.2811	1.4009	2.3459	2.0477	2.0477	3.1031	3.1031
O4	1.4009	2.3063	2.2811		2.3459	1.4009	3.1031	3.1031	2.0477	2.0477
C5	2.3008	3.4457	1.4009	2.3459		1.5522	1.0998	1.0998	2.2156	2.2156
C6	2.3008	3.4457	2.3459	1.4009	1.5522		2.2156	2.2156	1.0998	1.0998
H7	3.0444	4.1247	2.0477	3.1031	1.0998	2.2156		1.7861	2.9782	2.3832
H8	3.0444	4.1247	2.0477	3.1031	1.0998	2.2156	1.7861		2.3832	2.9782
H9	3.0444	4.1247	3.1031	2.0477	2.2156	1.0998	2.9782	2.3832		1.7861
H10	3.0444	4.1247	3.1031	2.0477	2.2156	1.0998	2.3832	2.9782	1.7861

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	110.413	C1	O4	C6	110.413
O2	C1	O3	125.493	O2	C1	O4	125.493
O3	C1	O4	109.014	O3	C5	C6	105.080
O3	C5	H7	109.350	O3	C5	H8	109.350
O4	C6	C5	105.080	O4	C6	H9	109.350
O4	C6	H10	109.350	C5	C6	H9	112.196
C5	C6	H10	112.196	C6	C5	H7	112.196
C6	C5	H8	112.196	H7	C5	H8	108.579
H9	C6	H10	108.579

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.267
2	O	-0.221
3	O	-0.181
4	O	-0.181
5	C	0.001
6	C	0.001
7	H	0.078
8	H	0.078
9	H	0.078
10	H	0.078

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	-4.616	4.616
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.343	0.000	0.000
y	0.000	-36.054	0.000
z	0.000	0.000	-35.972

Traceless
	x	y	z
x	3.669	0.000	0.000
y	0.000	-1.896	0.000
z	0.000	0.000	-1.773

Polar
3z²-r²	-3.546
x²-y²	3.710
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	4.884	0.000	0.000
y	0.000	6.133	0.000
z	0.000	0.000	8.357

<r²> (average value of r²) Å²

<r²>	130.127
(<r²>)^1/2	11.407

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-342.152521
Energy at 298.15K	-342.158769
HF Energy	-342.152521
Nuclear repulsion energy	244.464538

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 PBEPBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3026	3005	21.36
2	A	2949	2928	32.71
3	A	1873	1860	533.61
4	A	1481	1471	1.22
5	A	1344	1334	2.36
6	A	1215	1206	14.20
7	A	1147	1139	104.15
8	A	1105	1097	84.48
9	A	929	923	3.88
10	A	792	787	38.80
11	A	698	694	0.92
12	A	121	121	0.28
13	B	3036	3015	24.71
14	B	2956	2936	49.63
15	B	1474	1464	4.89
16	B	1350	1341	8.34
17	B	1224	1215	3.29
18	B	1114	1107	2.72
19	B	982	975	249.93
20	B	861	855	17.69
21	B	732	727	14.77
22	B	664	659	1.70
23	B	486	483	0.62
24	B	153	152	1.15

Unscaled Zero Point Vibrational Energy (zpe) 15854.8 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 15745.4 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 PBEPBE/cc-pVTZ

A	B	C
0.26070	0.12714	0.08908

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.868
O2	0.000	0.000	2.058
O3	0.000	1.141	0.049
O4	0.000	-1.141	0.049
C5	0.186	0.746	-1.286
C6	-0.186	-0.746	-1.286
H7	-0.461	1.347	-1.937
H8	1.238	0.909	-1.576
H9	0.461	-1.347	-1.937
H10	-1.238	-0.909	-1.576

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1908	1.4042	1.4042	2.2866	2.2866	3.1458	2.8856	3.1458	2.8856
O2	1.1908		2.3108	2.3108	3.4315	3.4315	4.2420	3.9451	4.2420	3.9451
O3	1.4042	2.3108		2.2816	1.4042	2.3188	2.0495	2.0553	3.2169	2.8933
O4	1.4042	2.3108	2.2816		2.3188	1.4042	3.2169	2.8933	2.0495	2.0553
C5	2.2866	3.4315	1.4042	2.3188		1.5381	1.0974	1.1028	2.2098	2.2021
C6	2.2866	3.4315	2.3188	1.4042	1.5381		2.2098	2.2021	1.0974	1.1028
H7	3.1458	4.2420	2.0495	3.2169	1.0974	2.2098		1.7910	2.8480	2.4133
H8	2.8856	3.9451	2.0553	2.8933	1.1028	2.2021	1.7910		2.4133	3.0707
H9	3.1458	4.2420	3.2169	2.0495	2.2098	1.0974	2.8480	2.4133		1.7910
H10	2.8856	3.9451	2.8933	2.0553	2.2021	1.1028	2.4133	3.0707	1.7910

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	109.022	C1	O4	C6	109.022
O2	C1	O3	125.667	O2	C1	O4	125.667
O3	C1	O4	108.666	O3	C5	C6	103.922
O3	C5	H7	109.411	O3	C5	H8	109.557
O4	C6	C5	103.922	O4	C6	H9	109.411
O4	C6	H10	109.557	C5	C6	H9	112.890
C5	C6	H10	111.941	C6	C5	H7	112.890
C6	C5	H8	111.941	H7	C5	H8	108.979
H9	C6	H10	108.979

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.268
2	O	-0.220
3	O	-0.185
4	O	-0.185
5	C	0.002
6	C	0.002
7	H	0.085
8	H	0.074
9	H	0.085
10	H	0.074

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	-32.438	0.167	0.000
y	0.167	-36.070	0.000
z	0.000	0.000	-35.780

Traceless
	x	y	z
x	3.487	0.167	0.000
y	0.167	-1.961	0.000
z	0.000	0.000	-1.526

Polar
3z²-r²	-3.051
x²-y²	3.632
xy	0.167
xz	0.000
yz	0.000

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

	x	y	z
x	4.991	0.187	0.000
y	0.187	6.070	0.000
z	0.000	0.000	8.319

<r²> (average value of r²) Å²

<r²>	129.166
(<r²>)^1/2	11.365

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

using model chemistry: PBEPBE/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: PBEPBE/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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