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 B97D3/6-31+G**

	hartrees
Energy at 0K	-342.213400
Energy at 298.15K
HF Energy	-342.213400
Nuclear repulsion energy	243.635401

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 B97D3/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3029	2977	55.38
2	A₁	1850	1818	616.98
3	A₁	1512	1486	0.85
4	A₁	1356	1333	0.00
5	A₁	1061	1043	211.34
6	A₁	945	929	25.09
7	A₁	855	841	2.23
8	A₁	700	688	4.10
9	A₂	3068	3015	0.00
10	A₂	1213	1192	0.00
11	A₂	1129	1110	0.00
12	A₂	128i	125i	0.00
13	B₁	3089	3036	37.47
14	B₁	1211	1190	1.60
15	B₁	841	827	0.20
16	B₁	721	709	18.29
17	B₁	177	174	2.03
18	B₂	3024	2972	25.44
19	B₂	1498	1473	4.95
20	B₂	1377	1353	39.42
21	B₂	1092	1074	288.63
22	B₂	1023	1005	9.45
23	B₂	725	713	0.01
24	B₂	498	489	0.06

Unscaled Zero Point Vibrational Energy (zpe) 15932.5 cm^-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 15658.4 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 B97D3/6-31+G**

A	B	C
0.26288	0.12545	0.08779

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

Geometric Data calculated at B97D3/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.860
O2	0.000	0.000	2.063
O3	0.000	1.127	0.080
O4	0.000	-1.127	0.080
C5	0.000	0.775	-1.318
C6	0.000	-0.775	-1.318
H7	-0.896	1.204	-1.782
H8	0.896	1.204	-1.782
H9	0.896	-1.204	-1.782
H10	-0.896	-1.204	-1.782

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.2028	1.3707	1.3707	2.3125	2.3125	3.0392	3.0392	3.0392	3.0392
O2	1.2028		2.2809	2.2809	3.4693	3.4693	4.1280	4.1280	4.1280	4.1280
O3	1.3707	2.2809		2.2542	1.4424	2.3609	2.0685	2.0685	3.1154	3.1154
O4	1.3707	2.2809	2.2542		2.3609	1.4424	3.1154	3.1154	2.0685	2.0685
C5	2.3125	3.4693	1.4424	2.3609		1.5496	1.0966	1.0966	2.2212	2.2212
C6	2.3125	3.4693	2.3609	1.4424	1.5496		2.2212	2.2212	1.0966	1.0966
H7	3.0392	4.1280	2.0685	3.1154	1.0966	2.2212		1.7925	3.0017	2.4077
H8	3.0392	4.1280	2.0685	3.1154	1.0966	2.2212	1.7925		2.4077	3.0017
H9	3.0392	4.1280	3.1154	2.0685	2.2212	1.0966	3.0017	2.4077		1.7925
H10	3.0392	4.1280	3.1154	2.0685	2.2212	1.0966	2.4077	3.0017	1.7925

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	111.658	C1	O4	C6	111.658
O2	C1	O3	125.548	O2	C1	O4	125.548
O3	C1	O4	108.903	O3	C5	C6	103.890
O3	C5	H7	109.933	O3	C5	H8	109.933
O4	C6	C5	103.890	O4	C6	H9	109.933
O4	C6	H10	109.933	C5	C6	H9	112.273
C5	C6	H10	112.273	C6	C5	H7	112.273
C6	C5	H8	112.273	H7	C5	H8	108.468
H9	C6	H10	108.468

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.649
2	O	-0.457
3	O	-0.336
4	O	-0.336
5	C	-0.094
6	C	-0.094
7	H	0.167
8	H	0.167
9	H	0.167
10	H	0.167

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	-5.628	5.628
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.341	0.000	0.000
y	0.000	-36.543	0.000
z	0.000	0.000	-36.398

Traceless
	x	y	z
x	4.129	0.000	0.000
y	0.000	-2.173	0.000
z	0.000	0.000	-1.956

Polar
3z²-r²	-3.911
x²-y²	4.202
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	4.915	0.000	0.000
y	0.000	6.215	0.000
z	0.000	0.000	8.554

<r²> (average value of r²) Å²

<r²>	130.624
(<r²>)^1/2	11.429

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B97D3/6-31+G**

	hartrees
Energy at 0K	-342.214127
Energy at 298.15K	-342.220503
HF Energy	-342.214127
Nuclear repulsion energy	244.175240

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 B97D3/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3089	3036	14.19
2	A	3013	2961	33.37
3	A	1853	1821	601.84
4	A	1500	1474	0.86
5	A	1359	1336	1.52
6	A	1217	1196	12.60
7	A	1130	1110	1.10
8	A	1049	1031	194.87
9	A	941	925	23.67
10	A	857	842	4.68
11	A	698	686	4.34
12	A	166	163	0.45
13	B	3101	3047	25.30
14	B	3017	2965	41.34
15	B	1491	1465	6.15
16	B	1368	1344	32.65
17	B	1209	1188	6.90
18	B	1079	1060	274.07
19	B	1014	996	6.30
20	B	871	856	1.27
21	B	732	719	17.86
22	B	671	659	0.86
23	B	498	490	0.07
24	B	183	180	1.75

Unscaled Zero Point Vibrational Energy (zpe) 16051.0 cm^-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 15774.9 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 B97D3/6-31+G**

A	B	C
0.26434	0.12587	0.08899

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

Geometric Data calculated at B97D3/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.856
O2	0.000	0.000	2.058
O3	0.000	1.127	0.070
O4	0.000	-1.127	0.070
C5	0.200	0.741	-1.309
C6	-0.200	-0.741	-1.309
H7	-0.435	1.371	-1.941
H8	1.257	0.895	-1.565
H9	0.435	-1.371	-1.941
H10	-1.257	-0.895	-1.565

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.2025	1.3739	1.3739	2.2967	2.2967	3.1446	2.8706	3.1446	2.8706
O2	1.2025		2.2853	2.2853	3.4535	3.4535	4.2497	3.9379	4.2497	3.9379
O3	1.3739	2.2853		2.2547	1.4461	2.3310	2.0719	2.0756	3.2365	2.8888
O4	1.3739	2.2853	2.2547		2.3310	1.4461	3.2365	2.8888	2.0719	2.0756
C5	2.2967	3.4535	1.4461	2.3310		1.5354	1.0946	1.0990	2.2172	2.2062
C6	2.2967	3.4535	2.3310	1.4461	1.5354		2.2172	2.2062	1.0946	1.0990
H7	3.1446	4.2497	2.0719	3.2365	1.0946	2.2172		1.7974	2.8764	2.4402
H8	2.8706	3.9379	2.0756	2.8888	1.0990	2.2062	1.7974		2.4402	3.0872
H9	3.1446	4.2497	3.2365	2.0719	2.2172	1.0946	2.8764	2.4402		1.7974
H10	2.8706	3.9379	2.8888	2.0756	2.2062	1.0990	2.4402	3.0872	1.7974

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	108.981	C1	O4	C6	108.981
O2	C1	O3	125.466	O2	C1	O4	125.466
O3	C1	O4	109.069	O3	C5	C6	102.588
O3	C5	H7	109.482	O3	C5	H8	109.300
O4	C6	C5	102.588	O4	C6	H9	109.482
O4	C6	H10	109.300	C5	C6	H9	113.690
C5	C6	H10	111.867	C6	C5	H7	113.690
C6	C5	H8	111.867	H7	C5	H8	109.637
H9	C6	H10	109.637

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.659
2	O	-0.465
3	O	-0.336
4	O	-0.336
5	C	-0.098
6	C	-0.098
7	H	0.169
8	H	0.168
9	H	0.169
10	H	0.168

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	-5.566	5.566
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.398	0.333	0.000
y	0.333	-36.596	0.000
z	0.000	0.000	-36.200

Traceless
	x	y	z
x	4.000	0.333	0.000
y	0.333	-2.297	0.000
z	0.000	0.000	-1.703

Polar
3z²-r²	-3.405
x²-y²	4.198
xy	0.333
xz	0.000
yz	0.000

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

	x	y	z
x	5.045	0.156	0.000
y	0.156	6.188	0.000
z	0.000	0.000	8.540

<r²> (average value of r²) Å²

<r²>	129.558
(<r²>)^1/2	11.382

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

using model chemistry: B97D3/6-31+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: B97D3/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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