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 B3LYP/6-31G**

	hartrees
Energy at 0K	-278.283783
Energy at 298.15K
HF Energy	-278.283783
Nuclear repulsion energy	125.384182

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	3051	2931	0.00
2	A_g	1535	1474	0.00
3	A_g	1471	1413	0.00
4	A_g	1087	1045	0.00
5	A_g	1083	1041	0.00
6	A_g	459	441	0.00
7	A_u	3119	2996	74.76
8	A_u	1238	1190	2.80
9	A_u	821	789	0.05
10	A_u	131	126	11.21
11	B_g	3094	2972	0.00
12	B_g	1304	1253	0.00
13	B_g	1190	1144	0.00
14	B_u	3056	2937	68.67
15	B_u	1545	1485	1.97
16	B_u	1374	1320	17.47
17	B_u	1098	1055	183.54
18	B_u	275	264	17.26

Unscaled Zero Point Vibrational Energy (zpe) 13466.0 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 12938.2 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 B3LYP/6-31G**

A	B	C
1.06435	0.12855	0.11992

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	0.425	0.630	0.000
C2	-0.425	-0.630	0.000
F3	-0.425	1.729	0.000
F4	0.425	-1.729	0.000
H5	1.061	0.664	0.892
H6	1.061	0.664	-0.892
H7	-1.061	-0.664	0.892
H8	-1.061	-0.664	-0.892

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5198	1.3889	2.3586	1.0957	1.0957	2.1628	2.1628
C2	1.5198		2.3586	1.3889	2.1628	2.1628	1.0957	1.0957
F3	1.3889	2.3586		3.5601	2.0336	2.0336	2.6316	2.6316
F4	2.3586	1.3889	3.5601		2.6316	2.6316	2.0336	2.0336
H5	1.0957	2.1628	2.0336	2.6316		1.7832	2.5034	3.0736
H6	1.0957	2.1628	2.0336	2.6316	1.7832		3.0736	2.5034
H7	2.1628	1.0957	2.6316	2.0336	2.5034	3.0736		1.7832
H8	2.1628	1.0957	2.6316	2.0336	3.0736	2.5034	1.7832

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	108.275	C1	C2	H7	110.518
C1	C2	H8	110.518	C2	C1	F3	108.275
C2	C1	H5	110.518	C2	C1	H6	110.518
F3	C1	H5	109.292	F3	C1	H6	109.292
F4	C2	H7	109.292	F4	C2	H8	109.292
H5	C1	H6	108.925	H7	C2	H8	108.925

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.100
2	C	0.100
3	F	-0.316
4	F	-0.316
5	H	0.108
6	H	0.108
7	H	0.108
8	H	0.108

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	-21.626	2.538	0.000
y	2.538	-28.056	0.000
z	0.000	0.000	-21.335

Traceless
	x	y	z
x	3.070	2.538	0.000
y	2.538	-6.576	0.000
z	0.000	0.000	3.506

Polar
3z²-r²	7.012
x²-y²	6.430
xy	2.538
xz	0.000
yz	0.000

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

	x	y	z
x	3.562	0.020	0.000
y	0.020	3.521	0.000
z	0.000	0.000	3.420

<r²> (average value of r²) Å²

<r²>	88.195
(<r²>)^1/2	9.391

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at B3LYP/6-31G**

	hartrees
Energy at 0K	-278.284446
Energy at 298.15K
HF Energy	-278.284446
Nuclear repulsion energy	127.547902

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	3085	2964	21.44
2	A	3043	2923	42.90
3	A	1514	1455	0.87
4	A	1455	1398	17.66
5	A	1309	1258	1.51
6	A	1146	1101	16.81
7	A	1125	1080	66.62
8	A	883	848	21.80
9	A	322	310	0.33
10	A	148	142	2.98
11	B	3099	2978	57.29
12	B	3031	2912	15.18
13	B	1511	1451	6.97
14	B	1425	1369	13.63
15	B	1267	1217	4.42
16	B	1107	1064	40.71
17	B	916	880	36.06
18	B	494	474	14.79

Unscaled Zero Point Vibrational Energy (zpe) 13439.2 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 12912.4 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 B3LYP/6-31G**

A	B	C
0.57258	0.16751	0.14597

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

Geometric Data calculated at B3LYP/6-31G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.264	0.707	0.514
C2	-0.264	-0.707	0.514
F3	-0.264	1.421	-0.551
F4	0.264	-1.421	-0.551
H5	-0.019	1.205	1.451
H6	1.357	0.701	0.428
H7	0.019	-1.205	1.451
H8	-1.357	-0.701	0.428

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5087	1.3868	2.3793	1.0981	1.0964	2.1428	2.1486
C2	1.5087		2.3793	1.3868	2.1428	2.1486	1.0981	1.0964
F3	1.3868	2.3793		2.8903	2.0285	2.0257	3.3140	2.5799
F4	2.3793	1.3868	2.8903		3.3140	2.5799	2.0285	2.0257
H5	1.0981	2.1428	2.0285	3.3140		1.7869	2.4101	2.5436
H6	1.0964	2.1486	2.0257	2.5799	1.7869		2.5436	3.0547
H7	2.1428	1.0981	3.3140	2.0285	2.4101	2.5436		1.7869
H8	2.1486	1.0964	2.5799	2.0257	2.5436	3.0547	1.7869

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	110.443	C1	C2	H7	109.569
C1	C2	H8	110.122	C2	C1	F3	110.443
C2	C1	H5	109.569	C2	C1	H6	110.122
F3	C1	H5	108.883	F3	C1	H6	108.763
F4	C2	H7	108.883	F4	C2	H8	108.763
H5	C1	H6	109.028	H7	C2	H8	109.028

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.111
2	C	0.111
3	F	-0.312
4	F	-0.312
5	H	0.092
6	H	0.110
7	H	0.092
8	H	0.110

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	2.438	2.438
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.412	1.407	0.000
y	1.407	-25.413	0.000
z	0.000	0.000	-21.908

Traceless
	x	y	z
x	2.248	1.407	0.000
y	1.407	-3.753	0.000
z	0.000	0.000	1.504

Polar
3z²-r²	3.009
x²-y²	4.001
xy	1.407
xz	0.000
yz	0.000

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

	x	y	z
x	3.483	0.034	0.000
y	0.034	3.613	0.000
z	0.000	0.000	3.545

<r²> (average value of r²) Å²

<r²>	79.514
(<r²>)^1/2	8.917

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

using model chemistry: B3LYP/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: B3LYP/6-31G**

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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