CCCBDB calculation results Page

using model chemistry: B3LYP/6-31G

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2H anti	¹A_g
1	2	no	C2 gauche	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

C2H anti

¹A_g

C2 gauche

¹A

Conformer 1 (C2H anti)

Jump to S1C2

Energy calculated at B3LYP/6-31G

	hartrees
Energy at 0K	-278.222079
Energy at 298.15K
HF Energy	-278.222079
Nuclear repulsion energy	123.313852

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 B3LYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3093	2976	0.00
2	A_g	1560	1500	0.00
3	A_g	1462	1406	0.00
4	A_g	1102	1060	0.00
5	A_g	1007	968	0.00
6	A_g	441	424	0.00
7	A_u	3173	3052	56.64
8	A_u	1210	1164	2.25
9	A_u	847	815	0.08
10	A_u	128	123	17.63
11	B_g	3146	3026	0.00
12	B_g	1322	1272	0.00
13	B_g	1164	1119	0.00
14	B_u	3100	2983	46.99
15	B_u	1572	1512	2.40
16	B_u	1379	1327	7.58
17	B_u	1024	985	129.22
18	B_u	263	253	25.74

Unscaled Zero Point Vibrational Energy (zpe) 13496.5 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 12983.6 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 B3LYP/6-31G

A	B	C
1.03832	0.12439	0.11601

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

Geometric Data calculated at B3LYP/6-31G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.438	0.619	0.000
C2	-0.438	-0.619	0.000
F3	-0.438	1.761	0.000
F4	0.438	-1.761	0.000
H5	1.064	0.663	0.894
H6	1.064	0.663	-0.894
H7	-1.064	-0.663	0.894
H8	-1.064	-0.663	-0.894

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5160	1.4399	2.3802	1.0924	1.0924	2.1675	2.1675
C2	1.5160		2.3802	1.4399	2.1675	2.1675	1.0924	1.0924
F3	1.4399	2.3802		3.6302	2.0643	2.0643	2.6589	2.6589
F4	2.3802	1.4399	3.6302		2.6589	2.6589	2.0643	2.0643
H5	1.0924	2.1675	2.0643	2.6589		1.7883	2.5072	3.0796
H6	1.0924	2.1675	2.0643	2.6589	1.7883		3.0796	2.5072
H7	2.1675	1.0924	2.6589	2.0643	2.5072	3.0796		1.7883
H8	2.1675	1.0924	2.6589	2.0643	3.0796	2.5072	1.7883

picture of 1,2-difluoroethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	107.239	C1	C2	H7	111.361
C1	C2	H8	111.361	C2	C1	F3	107.239
C2	C1	H5	111.361	C2	C1	H6	111.361
F3	C1	H5	108.440	F3	C1	H6	108.440
F4	C2	H7	108.440	F4	C2	H8	108.440
H5	C1	H6	109.878	H7	C2	H8	109.878

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.024
2	C	0.024
3	F	-0.347
4	F	-0.347
5	H	0.161
6	H	0.161
7	H	0.161
8	H	0.161

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	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D ÅAn error occurred on the server when processing the URL. Please contact the system administrator.

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	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 C2H4F2 (1,2-difluoroethane)

using model chemistry: B3LYP/6-31G

States and conformations

Conformer 1 (C2H anti)

All results from a given calculation for C₂H₄F₂ (1,2-difluoroethane)