CCCBDB calculation results Page

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

Conformer 1 (C2H anti)

Jump to S1C2

Energy calculated at B1B95/6-31G*

	hartrees
Energy at 0K	-278.190909
Energy at 298.15K
HF Energy	-278.190909
Nuclear repulsion energy	126.044340

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 B1B95/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3080	2924	0.00
2	A_g	1547	1469	0.00
3	A_g	1482	1407	0.00
4	A_g	1116	1059	0.00
5	A_g	1101	1045	0.00
6	A_g	462	439	0.00
7	A_u	3151	2991	72.85
8	A_u	1246	1183	2.79
9	A_u	820	779	0.03
10	A_u	134	127	11.26
11	B_g	3125	2967	0.00
12	B_g	1311	1245	0.00
13	B_g	1194	1134	0.00
14	B_u	3086	2929	67.37
15	B_u	1558	1479	2.35
16	B_u	1378	1308	19.13
17	B_u	1131	1073	185.60
18	B_u	268	254	17.07

Unscaled Zero Point Vibrational Energy (zpe) 13594.8 cm^-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 12905.6 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 B1B95/6-31G*

A	B	C
1.07267	0.13003	0.12131

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

Geometric Data calculated at B1B95/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.422	0.628	0.000
C2	-0.422	-0.628	0.000
F3	-0.422	1.718	0.000
F4	0.422	-1.718	0.000
H5	1.058	0.662	0.890
H6	1.058	0.662	-0.890
H7	-1.058	-0.662	0.890
H8	-1.058	-0.662	-0.890

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5136	1.3791	2.3461	1.0943	1.0943	2.1556	2.1556
C2	1.5136		2.3461	1.3791	2.1556	2.1556	1.0943	1.0943
F3	1.3791	2.3461		3.5385	2.0245	2.0245	2.6193	2.6193
F4	2.3461	1.3791	3.5385		2.6193	2.6193	2.0245	2.0245
H5	1.0943	2.1556	2.0245	2.6193		1.7809	2.4951	3.0655
H6	1.0943	2.1556	2.0245	2.6193	1.7809		3.0655	2.4951
H7	2.1556	1.0943	2.6193	2.0245	2.4951	3.0655		1.7809
H8	2.1556	1.0943	2.6193	2.0245	3.0655	2.4951	1.7809

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	108.305	C1	C2	H7	110.466
C1	C2	H8	110.466	C2	C1	F3	108.305
C2	C1	H5	110.466	C2	C1	H6	110.466
F3	C1	H5	109.331	F3	C1	H6	109.331
F4	C2	H7	109.331	F4	C2	H8	109.331
H5	C1	H6	108.922	H7	C2	H8	108.922

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.015
2	C	-0.015
3	F	-0.310
4	F	-0.310
5	H	0.163
6	H	0.163
7	H	0.163
8	H	0.163

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 Å

Primitive
	x	y	z
x	-21.525	2.502	0.000
y	2.502	-27.920	0.000
z	0.000	0.000	-21.207

Traceless
	x	y	z
x	3.038	2.502	0.000
y	2.502	-6.554	0.000
z	0.000	0.000	3.516

Polar
3z²-r²	7.032
x²-y²	6.395
xy	2.502
xz	0.000
yz	0.000

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

	x	y	z
x	3.510	0.039	0.000
y	0.039	3.436	0.000
z	0.000	0.000	3.381

<r²> (average value of r²) Å²

<r²>	87.325
(<r²>)^1/2	9.345

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at B1B95/6-31G*

	hartrees
Energy at 0K	-278.191570
Energy at 298.15K
HF Energy	-278.191570
Nuclear repulsion energy	128.240105

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 B1B95/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3116	2958	22.06
2	A	3071	2916	40.18
3	A	1527	1449	0.73
4	A	1466	1391	21.01
5	A	1317	1251	1.62
6	A	1160	1102	61.73
7	A	1144	1086	23.52
8	A	896	850	19.73
9	A	321	305	0.38
10	A	147	139	2.98
11	B	3130	2972	55.18
12	B	3060	2904	15.96
13	B	1523	1446	7.03
14	B	1431	1358	14.88
15	B	1274	1210	4.74
16	B	1130	1073	44.40
17	B	924	877	32.24
18	B	492	467	14.33

Unscaled Zero Point Vibrational Energy (zpe) 13564.5 cm^-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 12876.8 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 B1B95/6-31G*

A	B	C
0.57760	0.16973	0.14782

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

Geometric Data calculated at B1B95/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.262	0.704	0.511
C2	-0.262	-0.704	0.511
F3	-0.262	1.410	-0.549
F4	0.262	-1.410	-0.549
H5	-0.021	1.204	1.445
H6	1.354	0.699	0.426
H7	0.021	-1.204	1.445
H8	-1.354	-0.699	0.426

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5028	1.3774	2.3654	1.0965	1.0949	2.1379	2.1414
C2	1.5028		2.3654	1.3774	2.1379	2.1414	1.0965	1.0949
F3	1.3774	2.3654		2.8687	2.0194	2.0166	3.3001	2.5671
F4	2.3654	1.3774	2.8687		3.3001	2.5671	2.0194	2.0166
H5	1.0965	2.1379	2.0194	3.3001		1.7845	2.4079	2.5364
H6	1.0949	2.1414	2.0166	2.5671	1.7845		2.5364	3.0466
H7	2.1379	1.0965	3.3001	2.0194	2.4079	2.5364		1.7845
H8	2.1414	1.0949	2.5671	2.0166	2.5364	3.0466	1.7845

picture of 1,2-difluoroethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.349	C1	C2	H7	109.685
C1	C2	H8	110.057	C2	C1	F3	110.349
C2	C1	H5	109.685	C2	C1	H6	110.057
F3	C1	H5	108.901	F3	C1	H6	108.776
F4	C2	H7	108.901	F4	C2	H8	108.776
H5	C1	H6	109.041	H7	C2	H8	109.041

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.006
2	C	-0.006
3	F	-0.306
4	F	-0.306
5	H	0.147
6	H	0.165
7	H	0.147
8	H	0.165

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	2.453	2.453
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.293	1.378	0.000
y	1.378	-25.288	0.000
z	0.000	0.000	-21.771

Traceless
	x	y	z
x	2.237	1.378	0.000
y	1.378	-3.756	0.000
z	0.000	0.000	1.520

Polar
3z²-r²	3.040
x²-y²	3.995
xy	1.378
xz	0.000
yz	0.000

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

	x	y	z
x	3.439	0.041	0.000
y	0.041	3.545	0.000
z	0.000	0.000	3.477

<r²> (average value of r²) Å²

<r²>	78.681
(<r²>)^1/2	8.870

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

using model chemistry: B1B95/6-31G*

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

	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: B1B95/6-31G*

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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