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 LSDA/6-31+G**

	hartrees
Energy at 0K	-340.670035
Energy at 298.15K
HF Energy	-340.670035
Nuclear repulsion energy	245.984177

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 LSDA/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2991	2946	51.09
2	A₁	1925	1896	615.52
3	A₁	1484	1461	0.24
4	A₁	1340	1320	0.03
5	A₁	1214	1196	226.53
6	A₁	950	936	5.18
7	A₁	845	832	31.41
8	A₁	715	704	0.38
9	A₂	3022	2977	0.00
10	A₂	1197	1179	0.00
11	A₂	1122	1105	0.00
12	A₂	191i	188i	0.00
13	B₁	3042	2996	24.33
14	B₁	1221	1203	1.22
15	B₁	835	823	0.08
16	B₁	731	720	17.76
17	B₁	149	147	1.89
18	B₂	2986	2942	17.87
19	B₂	1470	1448	8.55
20	B₂	1349	1329	12.29
21	B₂	1202	1184	13.06
22	B₂	1040	1024	315.29
23	B₂	741	730	1.22
24	B₂	492	484	0.11

Unscaled Zero Point Vibrational Energy (zpe) 15934.2 cm^-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 15695.2 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 LSDA/6-31+G**

A	B	C
0.26508	0.12845	0.08949

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

Geometric Data calculated at LSDA/6-31+G**

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	2.053
O3	0.000	1.124	0.055
O4	0.000	-1.124	0.055
C5	0.000	0.771	-1.282
C6	0.000	-0.771	-1.282
H7	-0.896	1.191	-1.773
H8	0.896	1.191	-1.773
H9	0.896	-1.191	-1.773
H10	-0.896	-1.191	-1.773

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1915	1.3832	1.3832	2.2781	2.2781	3.0271	3.0271	3.0271	3.0271
O2	1.1915		2.2923	2.2923	3.4232	3.4232	4.1064	4.1064	4.1064	4.1064
O3	1.3832	2.2923		2.2474	1.3832	2.3187	2.0371	2.0371	3.0827	3.0827
O4	1.3832	2.2923	2.2474		2.3187	1.3832	3.0827	3.0827	2.0371	2.0371
C5	2.2781	3.4232	1.3832	2.3187		1.5411	1.1046	1.1046	2.2116	2.2116
C6	2.2781	3.4232	2.3187	1.3832	1.5411		2.2116	2.2116	1.1046	1.1046
H7	3.0271	4.1064	2.0371	3.0827	1.1046	2.2116		1.7913	2.9804	2.3821
H8	3.0271	4.1064	2.0371	3.0827	1.1046	2.2116	1.7913		2.3821	2.9804
H9	3.0271	4.1064	3.0827	2.0371	2.2116	1.1046	2.9804	2.3821		1.7913
H10	3.0271	4.1064	3.0827	2.0371	2.2116	1.1046	2.3821	2.9804	1.7913

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	110.876	C1	O4	C6	110.876
O2	C1	O3	125.668	O2	C1	O4	125.668
O3	C1	O4	108.663	O3	C5	C6	104.793
O3	C5	H7	109.429	O3	C5	H8	109.429
O4	C6	C5	104.793	O4	C6	H9	109.429
O4	C6	H10	109.429	C5	C6	H9	112.376
C5	C6	H10	112.376	C6	C5	H7	112.376
C6	C5	H8	112.376	H7	C5	H8	108.353
H9	C6	H10	108.353

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.587
2	O	-0.412
3	O	-0.289
4	O	-0.289
5	C	-0.185
6	C	-0.185
7	H	0.193
8	H	0.193
9	H	0.193
10	H	0.193

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	-5.147	5.147
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.568	0.000	0.000
y	0.000	-36.772	0.000
z	0.000	0.000	-36.541

Traceless
	x	y	z
x	4.089	0.000	0.000
y	0.000	-2.218	0.000
z	0.000	0.000	-1.871

Polar
3z²-r²	-3.742
x²-y²	4.204
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	4.979	0.000	0.000
y	0.000	6.186	0.000
z	0.000	0.000	8.483

<r²> (average value of r²) Å²

<r²>	128.787
(<r²>)^1/2	11.348

Conformer 2 (C2)

Jump to S1C1

Energy calculated at LSDA/6-31+G**

	hartrees
Energy at 0K	-340.671364
Energy at 298.15K	-340.677744
HF Energy	-340.671364
Nuclear repulsion energy	246.745298

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 LSDA/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3057	3011	13.12
2	A	2962	2917	25.81
3	A	1928	1899	592.20
4	A	1465	1443	0.54
5	A	1345	1325	4.73
6	A	1214	1196	112.21
7	A	1200	1182	86.67
8	A	1109	1093	19.60
9	A	953	939	0.82
10	A	838	825	34.69
11	A	712	701	0.56
12	A	174	171	0.68
13	B	3064	3018	10.03
14	B	2971	2926	39.21
15	B	1457	1435	11.57
16	B	1339	1319	10.00
17	B	1230	1212	5.25
18	B	1163	1145	7.81
19	B	1030	1014	286.55
20	B	886	873	6.48
21	B	744	733	18.38
22	B	661	651	0.52
23	B	492	485	0.27
24	B	159	157	1.58

Unscaled Zero Point Vibrational Energy (zpe) 16075.5 cm^-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 15834.4 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 LSDA/6-31+G**

A	B	C
0.26713	0.12907	0.09110

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

Geometric Data calculated at LSDA/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.855
O2	0.000	0.000	2.046
O3	0.000	1.124	0.042
O4	0.000	-1.124	0.042
C5	0.218	0.729	-1.270
C6	-0.218	-0.729	-1.270
H7	-0.373	1.361	-1.951
H8	1.293	0.839	-1.517
H9	0.373	-1.361	-1.951
H10	-1.293	-0.839	-1.517

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1912	1.3873	1.3873	2.2568	2.2568	3.1412	2.8285	3.1412	2.8285
O2	1.1912		2.2979	2.2979	3.4021	3.4021	4.2394	3.8820	4.2394	3.8820
O3	1.3873	2.2979		2.2483	1.3873	2.2806	2.0419	2.0451	3.2074	2.8204
O4	1.3873	2.2979	2.2483		2.2806	1.3873	3.2074	2.8204	2.0419	2.0451
C5	2.2568	3.4021	1.3873	2.2806		1.5211	1.1017	1.1082	2.2031	2.1910
C6	2.2568	3.4021	2.2806	1.3873	1.5211		2.2031	2.1910	1.1017	1.1082
H7	3.1412	4.2394	2.0419	3.2074	1.1017	2.2031		1.7990	2.8217	2.4233
H8	2.8285	3.8820	2.0451	2.8204	1.1082	2.1910	1.7990		2.4233	3.0822
H9	3.1412	4.2394	3.2074	2.0419	2.2031	1.1017	2.8217	2.4233		1.7990
H10	2.8285	3.8820	2.8204	2.0451	2.1910	1.1082	2.4233	3.0822	1.7990

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	108.852	C1	O4	C6	108.852
O2	C1	O3	125.876	O2	C1	O4	125.876
O3	C1	O4	108.247	O3	C5	C6	103.184
O3	C5	H7	109.711	O3	C5	H8	109.558
O4	C6	C5	103.184	O4	C6	H9	109.711
O4	C6	H10	109.558	C5	C6	H9	113.309
C5	C6	H10	111.920	C6	C5	H7	113.309
C6	C5	H8	111.920	H7	C5	H8	108.992
H9	C6	H10	108.992

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.604
2	O	-0.423
3	O	-0.290
4	O	-0.290
5	C	-0.191
6	C	-0.191
7	H	0.195
8	H	0.194
9	H	0.195
10	H	0.194

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	-5.075	5.075
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.699	0.331	0.000
y	0.331	-36.811	0.000
z	0.000	0.000	-36.244

Traceless
	x	y	z
x	3.829	0.331	0.000
y	0.331	-2.339	0.000
z	0.000	0.000	-1.489

Polar
3z²-r²	-2.978
x²-y²	4.112
xy	0.331
xz	0.000
yz	0.000

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

	x	y	z
x	5.176	0.182	0.000
y	0.182	6.152	0.000
z	0.000	0.000	8.454

<r²> (average value of r²) Å²

<r²>	127.385
(<r²>)^1/2	11.286

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

using model chemistry: LSDA/6-31+G**

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: LSDA/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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