CCCBDB calculation results Page

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	C2	¹A

State

Conformation

minimum conformation

conformer description

state description

C2V

¹A₁

yes

¹A

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-342.324866
Energy at 298.15K
HF Energy	-342.324866
Nuclear repulsion energy	244.726572

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3009	2970	57.54
2	A₁	1848	1824	611.22
3	A₁	1507	1487	0.37
4	A₁	1352	1334	0.49
5	A₁	1056	1043	206.90
6	A₁	944	932	24.38
7	A₁	858	847	2.72
8	A₁	707	698	4.26
9	A₂	3041	3001	0.00
10	A₂	1218	1202	0.00
11	A₂	1131	1116	0.00
12	A₂	108i	106i	0.00
13	B₁	3064	3024	36.65
14	B₁	1216	1200	1.86
15	B₁	839	828	0.28
16	B₁	740	730	17.63
17	B₁	181	179	1.39
18	B₂	3004	2965	22.73
19	B₂	1496	1477	5.39
20	B₂	1377	1359	30.93
21	B₂	1084	1070	272.64
22	B₂	1022	1009	2.32
23	B₂	728	718	0.04
24	B₂	506	499	0.04

Unscaled Zero Point Vibrational Energy (zpe) 15909.4 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 15702.6 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 B97D3/6-311+G(3df,2p)

A	B	C
0.26499	0.12667	0.08860

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.858
O2	0.000	0.000	2.051
O3	0.000	1.122	0.081
O4	0.000	-1.122	0.081
C5	0.000	0.773	-1.313
C6	0.000	-0.773	-1.313
H7	-0.893	1.199	-1.777
H8	0.893	1.199	-1.777
H9	0.893	-1.199	-1.777
H10	-0.893	-1.199	-1.777

Atom - Atom Distances (Å)

	C1	O2	O3	O4	C5	C6	H7	H8	H9	H10
C1		1.1930	1.3648	1.3648	2.3042	2.3042	3.0298	3.0298	3.0298	3.0298
O2	1.1930		2.2671	2.2671	3.4514	3.4514	4.1098	4.1098	4.1098	4.1098
O3	1.3648	2.2671		2.2443	1.4371	2.3522	2.0631	2.0631	3.1047	3.1047
O4	1.3648	2.2671	2.2443		2.3522	1.4371	3.1047	3.1047	2.0631	2.0631
C5	2.3042	3.4514	1.4371	2.3522		1.5450	1.0933	1.0933	2.2138	2.2138
C6	2.3042	3.4514	2.3522	1.4371	1.5450		2.2138	2.2138	1.0933	1.0933
H7	3.0298	4.1098	2.0631	3.1047	1.0933	2.2138		1.7861	2.9904	2.3984
H8	3.0298	4.1098	2.0631	3.1047	1.0933	2.2138	1.7861		2.3984	2.9904
H9	3.0298	4.1098	3.1047	2.0631	2.2138	1.0933	2.9904	2.3984		1.7861
H10	3.0298	4.1098	3.1047	2.0631	2.2138	1.0933	2.3984	2.9904	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	111.610	C1	O4	C6	111.610
O2	C1	O3	125.498	O2	C1	O4	125.498
O3	C1	O4	109.005	O3	C5	C6	103.888
O3	C5	H7	109.997	O3	C5	H8	109.997
O4	C6	C5	103.888	O4	C6	H9	109.997
O4	C6	H10	109.997	C5	C6	H9	112.212
C5	C6	H10	112.212	C6	C5	H7	112.212
C6	C5	H8	112.212	H7	C5	H8	108.469
H9	C6	H10	108.469

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	1.252
2	O	-0.757
3	O	-0.626
4	O	-0.626
5	C	0.145
6	C	0.145
7	H	0.117
8	H	0.117
9	H	0.117
10	H	0.117

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	-5.352	5.352
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.211	0.000	0.000
y	0.000	-36.030	0.000
z	0.000	0.000	-36.505

Traceless
	x	y	z
x	4.056	0.000	0.000
y	0.000	-1.672	0.000
z	0.000	0.000	-2.384

Polar
3z²-r²	-4.768
x²-y²	3.818
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	5.240	0.000	0.000
y	0.000	6.642	0.000
z	0.000	0.000	8.816

<r²> (average value of r²) Å²

<r²>	129.550
(<r²>)^1/2	11.382

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-342.325314
Energy at 298.15K	-342.331695
HF Energy	-342.325314
Nuclear repulsion energy	245.180446

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 B97D3/6-311+G(3df,2p) An error occurred on the server when processing the URL. Please contact the system administrator.

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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