CCCBDB calculation results Page

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

Conformer 1 (C2H anti)

Jump to S1C2

Energy calculated at B3PW91/6-31G

	hartrees
Energy at 0K	-278.120223
Energy at 298.15K
HF Energy	-278.120223
Nuclear repulsion energy	123.621188

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 B3PW91/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3103	2972	0.00
2	A_g	1559	1493	0.00
3	A_g	1463	1401	0.00
4	A_g	1113	1066	0.00
5	A_g	1022	979	0.00
6	A_g	444	425	0.00
7	A_u	3188	3053	53.52
8	A_u	1216	1165	2.13
9	A_u	846	811	0.19
10	A_u	129	124	17.77
11	B_g	3160	3027	0.00
12	B_g	1324	1268	0.00
13	B_g	1166	1117	0.00
14	B_u	3110	2979	46.57
15	B_u	1570	1503	3.42
16	B_u	1379	1321	5.23
17	B_u	1041	997	129.58
18	B_u	264	253	25.93

Unscaled Zero Point Vibrational Energy (zpe) 13549.3 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 12976.1 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 B3PW91/6-31G

A	B	C
1.04331	0.12502	0.11661

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

Geometric Data calculated at B3PW91/6-31G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.436	0.618	0.000
C2	-0.436	-0.618	0.000
F3	-0.436	1.757	0.000
F4	0.436	-1.757	0.000
H5	1.062	0.662	0.894
H6	1.062	0.662	-0.894
H7	-1.062	-0.662	0.894
H8	-1.062	-0.662	-0.894

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5131	1.4343	2.3751	1.0922	1.0922	2.1643	2.1643
C2	1.5131		2.3751	1.4343	2.1643	2.1643	1.0922	1.0922
F3	1.4343	2.3751		3.6204	2.0596	2.0596	2.6540	2.6540
F4	2.3751	1.4343	3.6204		2.6540	2.6540	2.0596	2.0596
H5	1.0922	2.1643	2.0596	2.6540		1.7873	2.5041	3.0765
H6	1.0922	2.1643	2.0596	2.6540	1.7873		3.0765	2.5041
H7	2.1643	1.0922	2.6540	2.0596	2.5041	3.0765		1.7873
H8	2.1643	1.0922	2.6540	2.0596	3.0765	2.5041	1.7873

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	107.352	C1	C2	H7	111.323
C1	C2	H8	111.323	C2	C1	F3	107.352
C2	C1	H5	111.323	C2	C1	H6	111.323
F3	C1	H5	108.459	F3	C1	H6	108.459
F4	C2	H7	108.459	F4	C2	H8	108.459
H5	C1	H6	109.809	H7	C2	H8	109.809

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.022
2	C	-0.022
3	F	-0.349
4	F	-0.349
5	H	0.186
6	H	0.186
7	H	0.186
8	H	0.186

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	-21.501	3.519	0.000
y	3.519	-30.256	0.000
z	0.000	0.000	-21.144

Traceless
	x	y	z
x	4.198	3.519	0.000
y	3.519	-8.933	0.000
z	0.000	0.000	4.735

Polar
3z²-r²	9.470
x²-y²	8.755
xy	3.519
xz	0.000
yz	0.000

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

	x	y	z
x	3.305	-0.151	0.000
y	-0.151	3.387	0.000
z	0.000	0.000	3.084

<r²> (average value of r²) Å²

<r²>	90.492
(<r²>)^1/2	9.513

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at B3PW91/6-31G

	hartrees
Energy at 0K	-278.120097
Energy at 298.15K
HF Energy	-278.120097
Nuclear repulsion energy	125.607987

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 B3PW91/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3149	3016	15.30
2	A	3092	2961	29.74
3	A	1534	1469	0.83
4	A	1445	1384	10.94
5	A	1301	1246	0.62
6	A	1140	1091	3.40
7	A	1104	1058	42.82
8	A	876	839	27.68
9	A	320	306	0.83
10	A	145	139	5.29
11	B	3163	3029	34.98
12	B	3079	2949	12.27
13	B	1536	1471	8.22
14	B	1436	1375	6.72
15	B	1245	1193	2.84
16	B	1069	1024	24.36
17	B	906	867	36.16
18	B	478	457	19.54

Unscaled Zero Point Vibrational Energy (zpe) 13507.7 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 12936.3 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 B3PW91/6-31G

A	B	C
0.55750	0.16139	0.14145

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

Geometric Data calculated at B3PW91/6-31G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.281	0.696	0.523
C2	-0.281	-0.696	0.523
F3	-0.281	1.454	-0.554
F4	0.281	-1.454	-0.554
H5	0.028	1.207	1.458
H6	1.366	0.678	0.393
H7	-0.028	-1.207	1.458
H8	-1.366	-0.678	0.393

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5015	1.4316	2.4047	1.0950	1.0930	2.1431	2.1488
C2	1.5015		2.4047	1.4316	2.1431	2.1488	1.0950	1.0930
F3	1.4316	2.4047		2.9612	2.0502	2.0520	3.3457	2.5727
F4	2.4047	1.4316	2.9612		3.3457	2.5727	2.0502	2.0520
H5	1.0950	2.1431	2.0502	3.3457		1.7902	2.4156	2.5750
H6	1.0930	2.1488	2.0520	2.5727	1.7902		2.5750	3.0499
H7	2.1431	1.0950	3.3457	2.0502	2.4156	2.5750		1.7902
H8	2.1488	1.0930	2.5727	2.0520	2.5750	3.0499	1.7902

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	110.113	C1	C2	H7	110.270
C1	C2	H8	110.851	C2	C1	F3	110.113
C2	C1	H5	110.270	C2	C1	H6	110.851
F3	C1	H5	107.724	F3	C1	H6	107.993
F4	C2	H7	107.724	F4	C2	H8	107.993
H5	C1	H6	109.810	H7	C2	H8	109.810

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.014
2	C	-0.014
3	F	-0.345
4	F	-0.345
5	H	0.168
6	H	0.191
7	H	0.168
8	H	0.191

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	3.202	3.202
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.226	2.022	0.000
y	2.022	-26.672	0.000
z	0.000	0.000	-21.954

Traceless
	x	y	z
x	3.086	2.022	0.000
y	2.022	-5.082	0.000
z	0.000	0.000	1.995

Polar
3z²-r²	3.991
x²-y²	5.445
xy	2.022
xz	0.000
yz	0.000

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

	x	y	z
x	3.180	-0.046	0.000
y	-0.046	3.367	0.000
z	0.000	0.000	3.377

<r²> (average value of r²) Å²

<r²>	81.703
(<r²>)^1/2	9.039

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

using model chemistry: B3PW91/6-31G

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: B3PW91/6-31G

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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