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 TPSSh/6-311G*

	hartrees
Energy at 0K	-278.360502
Energy at 298.15K
HF Energy	-278.360502
Nuclear repulsion energy	125.194082

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 TPSSh/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	3061	2948	0.00	220.06	0.09	0.16
2	A_g	1540	1483	0.00	17.57	0.74	0.85
3	A_g	1470	1416	0.00	4.33	0.50	0.67
4	A_g	1085	1045	0.00	6.73	0.40	0.57
5	A_g	1048	1009	0.00	8.65	0.64	0.78
6	A_g	451	434	0.00	3.32	0.52	0.68
7	A_u	3133	3018	80.62	0.00	0.00	0.00
8	A_u	1243	1197	3.52	0.00	0.00	0.00
9	A_u	817	787	0.11	0.00	0.00	0.00
10	A_u	125	121	13.51	0.00	0.00	0.00
11	B_g	3105	2991	0.00	138.00	0.75	0.86
12	B_g	1314	1265	0.00	15.02	0.75	0.86
13	B_g	1186	1142	0.00	5.39	0.75	0.86
14	B_u	3065	2952	77.47	0.00	0.00	0.00
15	B_u	1550	1493	1.40	0.00	0.00	0.00
16	B_u	1376	1325	14.00	0.00	0.00	0.00
17	B_u	1060	1021	210.41	0.00	0.00	0.00
18	B_u	266	257	19.96	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13446.9 cm^-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 12952.0 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 TPSSh/6-311G*

A	B	C
1.06251	0.12814	0.11958

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

Geometric Data calculated at TPSSh/6-311G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.427	0.627	0.000
C2	-0.427	-0.627	0.000
F3	-0.427	1.731	0.000
F4	0.427	-1.731	0.000
H5	1.053	0.675	0.894
H6	1.053	0.675	-0.894
H7	-1.053	-0.675	0.894
H8	-1.053	-0.675	-0.894

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5180	1.3961	2.3587	1.0925	1.0925	2.1652	2.1652
C2	1.5180		2.3587	1.3961	2.1652	2.1652	1.0925	1.0925
F3	1.3961	2.3587		3.5667	2.0262	2.0262	2.6428	2.6428
F4	2.3587	1.3961	3.5667		2.6428	2.6428	2.0262	2.0262
H5	1.0925	2.1652	2.0262	2.6428		1.7886	2.5020	3.0755
H6	1.0925	2.1652	2.0262	2.6428	1.7886		3.0755	2.5020
H7	2.1652	1.0925	2.6428	2.0262	2.5020	3.0755		1.7886
H8	2.1652	1.0925	2.6428	2.0262	3.0755	2.5020	1.7886

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	108.010	C1	C2	H7	111.027
C1	C2	H8	111.027	C2	C1	F3	108.010
C2	C1	H5	111.027	C2	C1	H6	111.027
F3	C1	H5	108.401	F3	C1	H6	108.401
F4	C2	H7	108.401	F4	C2	H8	108.401
H5	C1	H6	109.880	H7	C2	H8	109.880

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.119
2	C	-0.119
3	F	-0.279
4	F	-0.279
5	H	0.199
6	H	0.199
7	H	0.199
8	H	0.199

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

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

	x	y	z
x	3.649	0.030	0.000
y	0.030	3.657	0.000
z	0.000	0.000	3.378

<r²> (average value of r²) Å²

<r²>	88.674
(<r²>)^1/2	9.417

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at TPSSh/6-311G*

	hartrees
Energy at 0K	-278.360961
Energy at 298.15K
HF Energy	-278.360961
Nuclear repulsion energy	127.290085

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 TPSSh/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	3097	2983	22.35	113.03	0.72	0.83
2	A	3051	2938	49.31	187.82	0.02	0.04
3	A	1517	1461	0.01	1.84	0.73	0.85
4	A	1453	1400	15.51	4.75	0.49	0.65
5	A	1311	1263	1.67	18.97	0.72	0.84
6	A	1138	1096	0.61	0.90	0.14	0.25
7	A	1101	1061	88.15	3.96	0.75	0.85
8	A	869	837	28.60	5.28	0.27	0.43
9	A	318	306	0.33	0.47	0.43	0.61
10	A	147	141	3.69	0.07	0.74	0.85
11	B	3111	2997	61.49	12.83	0.75	0.86
12	B	3037	2925	18.21	45.85	0.75	0.86
13	B	1514	1458	6.35	13.55	0.75	0.86
14	B	1423	1371	12.77	1.09	0.75	0.86
15	B	1267	1221	4.55	5.46	0.75	0.86
16	B	1081	1041	45.61	3.25	0.75	0.86
17	B	903	870	49.67	3.92	0.75	0.86
18	B	485	467	16.18	0.73	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13411.0 cm^-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 12917.5 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 TPSSh/6-311G*

A	B	C
0.57597	0.16556	0.14500

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

Geometric Data calculated at TPSSh/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.269	0.704	0.513
C2	-0.269	-0.704	0.513
F3	-0.269	1.431	-0.547
F4	0.269	-1.431	-0.547
H5	-0.009	1.210	1.443
H6	1.356	0.701	0.401
H7	0.009	-1.210	1.443
H8	-1.356	-0.701	0.401

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5067	1.3932	2.3831	1.0955	1.0932	2.1440	2.1509
C2	1.5067		2.3831	1.3932	2.1440	2.1509	1.0955	1.0932
F3	1.3932	2.3831		2.9120	2.0193	2.0185	3.3188	2.5739
F4	2.3831	1.3932	2.9120		3.3188	2.5739	2.0193	2.0185
H5	1.0955	2.1440	2.0193	3.3188		1.7917	2.4205	2.5599
H6	1.0932	2.1509	2.0185	2.5739	1.7917		2.5599	3.0534
H7	2.1440	1.0955	3.3188	2.0193	2.4205	2.5599		1.7917
H8	2.1509	1.0932	2.5739	2.0185	2.5599	3.0534	1.7917

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	110.473	C1	C2	H7	109.957
C1	C2	H8	110.642	C2	C1	F3	110.473
C2	C1	H5	109.957	C2	C1	H6	110.642
F3	C1	H5	107.867	F3	C1	H6	107.943
F4	C2	H7	107.867	F4	C2	H8	107.943
H5	C1	H6	109.895	H7	C2	H8	109.895

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.113
2	C	-0.113
3	F	-0.274
4	F	-0.274
5	H	0.185
6	H	0.202
7	H	0.185
8	H	0.202

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	2.691	2.691
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	3.509	0.066	0.000
y	0.066	3.718	0.000
z	0.000	0.000	3.579

<r²> (average value of r²) Å²

<r²>	80.106
(<r²>)^1/2	8.950

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

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

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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