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/6-311G**

	hartrees
Energy at 0K	-278.066500
Energy at 298.15K
HF Energy	-278.066500
Nuclear repulsion energy	124.651644

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A_g	2972	2945	0.00	242.14	0.08	0.14
2	A_g	1462	1449	0.00	18.96	0.72	0.84
3	A_g	1404	1392	0.00	4.00	0.51	0.68
4	A_g	1060	1050	0.00	5.31	0.39	0.56
5	A_g	1023	1014	0.00	8.41	0.68	0.81
6	A_g	444	440	0.00	3.37	0.54	0.70
7	A_u	3044	3016	62.82	0.00	0.00	0.00
8	A_u	1190	1179	2.37	0.00	0.00	0.00
9	A_u	800	793	0.00	0.00	0.00	0.00
10	A_u	117	116	11.72	0.00	0.00	0.00
11	B_g	3016	2989	0.00	144.49	0.75	0.86
12	B_g	1256	1244	0.00	14.49	0.75	0.86
13	B_g	1139	1129	0.00	5.00	0.75	0.86
14	B_u	2979	2952	68.47	0.00	0.00	0.00
15	B_u	1471	1457	1.73	0.00	0.00	0.00
16	B_u	1320	1308	8.13	0.00	0.00	0.00
17	B_u	1038	1028	189.37	0.00	0.00	0.00
18	B_u	264	262	17.93	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 12999.1 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 12880.8 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 PBEPBE/6-311G**

A	B	C
1.05609	0.12698	0.11856

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

Geometric Data calculated at PBEPBE/6-311G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.427	0.630	0.000
C2	-0.427	-0.630	0.000
F3	-0.427	1.740	0.000
F4	0.427	-1.740	0.000
H5	1.062	0.669	0.900
H6	1.062	0.669	-0.900
H7	-1.062	-0.669	0.900
H8	-1.062	-0.669	-0.900

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5213	1.4008	2.3695	1.1020	1.1020	2.1706	2.1706
C2	1.5213		2.3695	1.4008	2.1706	2.1706	1.1020	1.1020
F3	1.4008	2.3695		3.5831	2.0429	2.0429	2.6484	2.6484
F4	2.3695	1.4008	3.5831		2.6484	2.6484	2.0429	2.0429
H5	1.1020	2.1706	2.0429	2.6484		1.7999	2.5095	3.0882
H6	1.1020	2.1706	2.0429	2.6484	1.7999		3.0882	2.5095
H7	2.1706	1.1020	2.6484	2.0429	2.5095	3.0882		1.7999
H8	2.1706	1.1020	2.6484	2.0429	3.0882	2.5095	1.7999

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	108.295	C1	C2	H7	110.654
C1	C2	H8	110.654	C2	C1	F3	108.295
C2	C1	H5	110.654	C2	C1	H6	110.654
F3	C1	H5	108.843	F3	C1	H6	108.843
F4	C2	H7	108.843	F4	C2	H8	108.843
H5	C1	H6	109.503	H7	C2	H8	109.503

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.008
2	C	0.008
3	F	-0.247
4	F	-0.247
5	H	0.119
6	H	0.119
7	H	0.119
8	H	0.119

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	-22.090	2.608	0.000
y	2.608	-28.760	0.000
z	0.000	0.000	-21.619

Traceless
	x	y	z
x	3.100	2.608	0.000
y	2.608	-6.906	0.000
z	0.000	0.000	3.806

Polar
3z²-r²	7.612
x²-y²	6.670
xy	2.608
xz	0.000
yz	0.000

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

	x	y	z
x	3.860	0.059	0.000
y	0.059	3.877	0.000
z	0.000	0.000	3.564

<r²> (average value of r²) Å²

<r²>	89.341
(<r²>)^1/2	9.452

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at PBEPBE/6-311G**

	hartrees
Energy at 0K	-278.067647
Energy at 298.15K
HF Energy	-278.067647
Nuclear repulsion energy	126.671573

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3008	2981	18.36	115.89	0.73	0.84
2	A	2962	2935	41.27	211.99	0.02	0.03
3	A	1434	1421	0.03	1.71	0.63	0.77
4	A	1388	1375	14.68	5.17	0.53	0.69
5	A	1261	1250	1.36	18.66	0.72	0.84
6	A	1092	1082	0.38	0.72	0.15	0.26
7	A	1074	1065	81.81	3.40	0.74	0.85
8	A	847	840	25.59	4.47	0.31	0.47
9	A	316	313	0.37	0.56	0.44	0.62
10	A	149	148	3.18	0.09	0.74	0.85
11	B	3022	2995	46.77	13.76	0.75	0.86
12	B	2951	2924	13.62	44.38	0.75	0.86
13	B	1430	1417	9.48	14.28	0.75	0.86
14	B	1355	1343	7.32	1.08	0.75	0.86
15	B	1218	1207	4.13	5.11	0.75	0.86
16	B	1048	1038	48.07	3.34	0.75	0.86
17	B	874	866	41.58	3.70	0.75	0.86
18	B	476	472	14.75	0.76	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12953.3 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 12835.5 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/6-311G**

A	B	C
0.57386	0.16332	0.14325

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

Geometric Data calculated at PBEPBE/6-311G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.269	0.704	0.511
C2	-0.269	-0.704	0.511
F3	-0.269	1.444	-0.547
F4	0.269	-1.444	-0.547
H5	-0.005	1.202	1.458
H6	1.366	0.693	0.404
H7	0.005	-1.202	1.458
H8	-1.366	-0.693	0.404

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5076	1.3985	2.3944	1.1050	1.1029	2.1453	2.1539
C2	1.5076		2.3944	1.3985	2.1453	2.1539	1.1050	1.1029
F3	1.3985	2.3944		2.9369	2.0373	2.0352	3.3316	2.5839
F4	2.3944	1.3985	2.9369		3.3316	2.5839	2.0373	2.0352
H5	1.1050	2.1453	2.0373	3.3316		1.8036	2.4048	2.5610
H6	1.1029	2.1539	2.0352	2.5839	1.8036		2.5610	3.0648
H7	2.1453	1.1050	3.3316	2.0373	2.4048	2.5610		1.8036
H8	2.1539	1.1029	2.5839	2.0352	2.5610	3.0648	1.8036

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	110.901	C1	C2	H7	109.430
C1	C2	H8	110.237	C2	C1	F3	110.901
C2	C1	H5	109.430	C2	C1	H6	110.237
F3	C1	H5	108.362	F3	C1	H6	108.326
F4	C2	H7	108.362	F4	C2	H8	108.326
H5	C1	H6	109.548	H7	C2	H8	109.548

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.017
2	C	0.017
3	F	-0.243
4	F	-0.243
5	H	0.105
6	H	0.121
7	H	0.105
8	H	0.121

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	2.503	2.503
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.760	1.446	0.000
y	1.446	-26.091	0.000
z	0.000	0.000	-22.244

Traceless
	x	y	z
x	2.408	1.446	0.000
y	1.446	-4.089	0.000
z	0.000	0.000	1.681

Polar
3z²-r²	3.361
x²-y²	4.331
xy	1.446
xz	0.000
yz	0.000

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

	x	y	z
x	3.712	0.093	0.000
y	0.093	3.971	0.000
z	0.000	0.000	3.775

<r²> (average value of r²) Å²

<r²>	80.919
(<r²>)^1/2	8.995

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

using model chemistry: PBEPBE/6-311G**

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/6-311G**

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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