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 TPSSh/3-21G*

	hartrees
Energy at 0K	-276.766451
Energy at 298.15K
HF Energy	-276.766451
Nuclear repulsion energy	123.686187

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/3-21G*

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	3060	2955	0.00	191.62	0.10	0.18
2	A_g	1583	1528	0.00	30.27	0.72	0.84
3	A_g	1466	1416	0.00	5.46	0.74	0.85
4	A_g	1048	1012	0.00	9.70	0.74	0.85
5	A_g	1045	1009	0.00	7.28	0.20	0.33
6	A_g	427	412	0.00	3.44	0.54	0.70
7	A_u	3125	3018	82.83	0.00	0.00	0.00
8	A_u	1224	1182	0.31	0.00	0.00	0.00
9	A_u	850	821	0.06	0.00	0.00	0.00
10	A_u	118	114	13.16	0.00	0.00	0.00
11	B_g	3094	2988	0.00	129.90	0.75	0.86
12	B_g	1345	1299	0.00	19.48	0.75	0.86
13	B_g	1172	1132	0.00	12.67	0.75	0.86
14	B_u	3068	2963	62.73	0.00	0.00	0.00
15	B_u	1598	1543	1.02	0.00	0.00	0.00
16	B_u	1389	1342	9.80	0.00	0.00	0.00
17	B_u	1078	1041	99.37	0.00	0.00	0.00
18	B_u	218	211	19.40	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13452.9 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 12991.5 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/3-21G*

A	B	C
1.03738	0.12534	0.11680

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

Geometric Data calculated at TPSSh/3-21G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.437	0.626	0.000
C2	-0.437	-0.626	0.000
F3	-0.437	1.754	0.000
F4	0.437	-1.754	0.000
H5	1.071	0.637	0.892
H6	1.071	0.637	-0.892
H7	-1.071	-0.637	0.892
H8	-1.071	-0.637	-0.892

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5266	1.4264	2.3795	1.0945	1.0945	2.1600	2.1600
C2	1.5266		2.3795	1.4264	2.1600	2.1600	1.0945	1.0945
F3	1.4264	2.3795		3.6142	2.0772	2.0772	2.6296	2.6296
F4	2.3795	1.4264	3.6142		2.6296	2.6296	2.0772	2.0772
H5	1.0945	2.1600	2.0772	2.6296		1.7839	2.4928	3.0654
H6	1.0945	2.1600	2.0772	2.6296	1.7839		3.0654	2.4928
H7	2.1600	1.0945	2.6296	2.0772	2.4928	3.0654		1.7839
H8	2.1600	1.0945	2.6296	2.0772	3.0654	2.4928	1.7839

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	107.326	C1	C2	H7	109.891
C1	C2	H8	109.891	C2	C1	F3	107.326
C2	C1	H5	109.891	C2	C1	H6	109.891
F3	C1	H5	110.281	F3	C1	H6	110.281
F4	C2	H7	110.281	F4	C2	H8	110.281
H5	C1	H6	109.155	H7	C2	H8	109.155

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.138
2	C	-0.138
3	F	-0.296
4	F	-0.296
5	H	0.217
6	H	0.217
7	H	0.217
8	H	0.217

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	3.240	-0.090	0.000
y	-0.090	3.206	0.000
z	0.000	0.000	3.020

<r²> (average value of r²) Å²

<r²>	90.084
(<r²>)^1/2	9.491

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at TPSSh/3-21G*

	hartrees
Energy at 0K	-276.766430
Energy at 298.15K
HF Energy	-276.766430
Nuclear repulsion energy	125.567367

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/3-21G*

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	3087	2982	26.49	108.36	0.73	0.84
2	A	3051	2947	36.91	162.92	0.03	0.05
3	A	1563	1509	0.07	3.46	0.64	0.78
4	A	1452	1402	11.48	7.97	0.74	0.85
5	A	1327	1281	0.01	27.47	0.73	0.85
6	A	1129	1090	3.10	3.45	0.45	0.62
7	A	1094	1056	42.67	4.16	0.75	0.86
8	A	864	834	13.30	7.26	0.24	0.38
9	A	300	290	0.69	0.33	0.42	0.59
10	A	141	137	3.68	0.12	0.72	0.84
11	B	3104	2998	58.20	10.46	0.75	0.86
12	B	3036	2932	19.71	46.03	0.75	0.86
13	B	1563	1510	4.47	22.66	0.75	0.86
14	B	1462	1412	9.00	2.25	0.75	0.86
15	B	1265	1221	0.89	8.25	0.75	0.86
16	B	1081	1044	20.48	3.09	0.75	0.86
17	B	926	894	25.05	4.90	0.75	0.86
18	B	445	429	14.83	0.77	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13443.8 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 12982.7 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/3-21G*

A	B	C
0.55591	0.16138	0.14151

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

Geometric Data calculated at TPSSh/3-21G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.282	0.704	0.519
C2	-0.282	-0.704	0.519
F3	-0.282	1.452	-0.555
F4	0.282	-1.452	-0.555
H5	0.039	1.191	1.472
H6	1.370	0.656	0.403
H7	-0.039	-1.191	1.472
H8	-1.370	-0.656	0.403

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5178	1.4250	2.4089	1.0971	1.0953	2.1457	2.1436
C2	1.5178		2.4089	1.4250	2.1457	2.1436	1.0971	1.0953
F3	1.4250	2.4089		2.9581	2.0681	2.0689	3.3395	2.5578
F4	2.4089	1.4250	2.9581		3.3395	2.5578	2.0681	2.0689
H5	1.0971	2.1457	2.0681	3.3395		1.7898	2.3839	2.5574
H6	1.0953	2.1436	2.0689	2.5578	1.7898		2.5574	3.0383
H7	2.1457	1.0971	3.3395	2.0681	2.3839	2.5574		1.7898
H8	2.1436	1.0953	2.5578	2.0689	2.5574	3.0383	1.7898

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	109.848	C1	C2	H7	109.228
C1	C2	H8	109.167	C2	C1	F3	109.848
C2	C1	H5	109.228	C2	C1	H6	109.167
F3	C1	H5	109.477	F3	C1	H6	109.658
F4	C2	H7	109.477	F4	C2	H8	109.658
H5	C1	H6	109.448	H7	C2	H8	109.448

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.127
2	C	-0.127
3	F	-0.293
4	F	-0.293
5	H	0.198
6	H	0.222
7	H	0.198
8	H	0.222

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	2.640	2.640
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	3.108	-0.015	0.000
y	-0.015	3.245	0.000
z	0.000	0.000	3.259

<r²> (average value of r²) Å²

<r²>	81.582
(<r²>)^1/2	9.032

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

using model chemistry: TPSSh/3-21G*

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/3-21G*

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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