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 PBEPBE/6-31G**

	hartrees
Energy at 0K	-277.980567
Energy at 298.15K
HF Energy	-277.980567
Nuclear repulsion energy	124.815803

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 PBEPBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2972	2931	0.00
2	A_g	1483	1463	0.00
3	A_g	1418	1399	0.00
4	A_g	1063	1048	0.00
5	A_g	1057	1043	0.00
6	A_g	448	442	0.00
7	A_u	3041	2999	75.78
8	A_u	1196	1180	1.45
9	A_u	796	786	0.00
10	A_u	128	126	9.46
11	B_g	3015	2974	0.00
12	B_g	1262	1245	0.00
13	B_g	1153	1137	0.00
14	B_u	2978	2937	73.62
15	B_u	1494	1473	1.82
16	B_u	1326	1307	14.56
17	B_u	1077	1062	170.26
18	B_u	261	257	15.07

Unscaled Zero Point Vibrational Energy (zpe) 13082.8 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 12903.6 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 PBEPBE/6-31G**

A	B	C
1.05552	0.12741	0.11890

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

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

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.425	0.632	0.000
C2	-0.425	-0.632	0.000
F3	-0.425	1.737	0.000
F4	0.425	-1.737	0.000
H5	1.069	0.662	0.898
H6	1.069	0.662	-0.898
H7	-1.069	-0.662	0.898
H8	-1.069	-0.662	-0.898

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5245	1.3940	2.3690	1.1051	1.1051	2.1715	2.1715
C2	1.5245		2.3690	1.3940	2.1715	2.1715	1.1051	1.1051
F3	1.3940	2.3690		3.5758	2.0480	2.0480	2.6407	2.6407
F4	2.3690	1.3940	3.5758		2.6407	2.6407	2.0480	2.0480
H5	1.1051	2.1715	2.0480	2.6407		1.7960	2.5147	3.0902
H6	1.1051	2.1715	2.0480	2.6407	1.7960		3.0902	2.5147
H7	2.1715	1.1051	2.6407	2.0480	2.5147	3.0902		1.7960
H8	2.1715	1.1051	2.6407	2.0480	3.0902	2.5147	1.7960

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	108.448	C1	C2	H7	110.318
C1	C2	H8	110.318	C2	C1	F3	108.448
C2	C1	H5	110.318	C2	C1	H6	110.318
F3	C1	H5	109.526	F3	C1	H6	109.526
F4	C2	H7	109.526	F4	C2	H8	109.526
H5	C1	H6	108.694	H7	C2	H8	108.694

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.042
2	C	0.042
3	F	-0.281
4	F	-0.281
5	H	0.120
6	H	0.120
7	H	0.120
8	H	0.120

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	-21.680	2.277	0.000
y	2.277	-27.618	0.000
z	0.000	0.000	-21.442

Traceless
	x	y	z
x	2.850	2.277	0.000
y	2.277	-6.057	0.000
z	0.000	0.000	3.207

Polar
3z²-r²	6.414
x²-y²	5.938
xy	2.277
xz	0.000
yz	0.000

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

	x	y	z
x	3.706	0.027	0.000
y	0.027	3.680	0.000
z	0.000	0.000	3.534

<r²> (average value of r²) Å²

<r²>	88.788
(<r²>)^1/2	9.423

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at PBEPBE/6-31G**

	hartrees
Energy at 0K	-277.981750
Energy at 298.15K
HF Energy	-277.981750
Nuclear repulsion energy	126.944302

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 PBEPBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3005	2964	20.11
2	A	2961	2921	46.85
3	A	1461	1441	1.18
4	A	1401	1382	17.51
5	A	1268	1251	0.95
6	A	1112	1097	31.14
7	A	1096	1081	48.78
8	A	861	849	18.32
9	A	313	309	0.36
10	A	147	145	2.43
11	B	3020	2979	58.37
12	B	2949	2909	15.21
13	B	1457	1437	8.01
14	B	1372	1353	11.84
15	B	1225	1209	3.43
16	B	1078	1063	42.56
17	B	888	876	30.33
18	B	476	470	12.52

Unscaled Zero Point Vibrational Energy (zpe) 13045.7 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 12866.9 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 PBEPBE/6-31G**

A	B	C
0.56849	0.16576	0.14447

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

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

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.263	0.709	0.514
C2	-0.263	-0.709	0.514
F3	-0.263	1.430	-0.553
F4	0.263	-1.430	-0.553
H5	-0.020	1.204	1.463
H6	1.366	0.701	0.433
H7	0.020	-1.204	1.463
H8	-1.366	-0.701	0.433

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5121	1.3919	2.3901	1.1077	1.1058	2.1494	2.1561
C2	1.5121		2.3901	1.3919	2.1494	2.1561	1.1077	1.1058
F3	1.3919	2.3901		2.9076	2.0439	2.0396	3.3297	2.5938
F4	2.3901	1.3919	2.9076		3.3297	2.5938	2.0439	2.0396
H5	1.1077	2.1494	2.0439	3.3297		1.7994	2.4092	2.5502
H6	1.1058	2.1561	2.0396	2.5938	1.7994		2.5502	3.0709
H7	2.1494	1.1077	3.3297	2.0439	2.4092	2.5502		1.7994
H8	2.1561	1.1058	2.5938	2.0396	2.5502	3.0709	1.7994

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	110.714	C1	C2	H7	109.288
C1	C2	H8	109.921	C2	C1	F3	110.714
C2	C1	H5	109.288	C2	C1	H6	109.921
F3	C1	H5	109.177	F3	C1	H6	108.951
F4	C2	H7	109.177	F4	C2	H8	108.951
H5	C1	H6	108.758	H7	C2	H8	108.758

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.053
2	C	0.053
3	F	-0.278
4	F	-0.278
5	H	0.104
6	H	0.122
7	H	0.104
8	H	0.122

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	2.248	2.248
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.497	1.274	0.000
y	1.274	-25.246	0.000
z	0.000	0.000	-21.919

Traceless
	x	y	z
x	2.085	1.274	0.000
y	1.274	-3.538	0.000
z	0.000	0.000	1.453

Polar
3z²-r²	2.906
x²-y²	3.749
xy	1.274
xz	0.000
yz	0.000

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

	x	y	z
x	3.612	0.051	0.000
y	0.051	3.794	0.000
z	0.000	0.000	3.692

<r²> (average value of r²) Å²

<r²>	80.159
(<r²>)^1/2	8.953

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

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

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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