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/daug-cc-pVTZ

	hartrees
Energy at 0K	-278.403596
Energy at 298.15K
HF Energy	-278.403596
Nuclear repulsion energy	125.180739

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/daug-cc-pVTZ

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	3046	3046	0.00	257.47	0.05	0.10
2	A_g	1519	1519	0.00	7.43	0.72	0.84
3	A_g	1435	1435	0.00	2.17	0.50	0.67
4	A_g	1075	1075	0.00	6.71	0.29	0.45
5	A_g	1041	1041	0.00	10.38	0.45	0.62
6	A_g	448	448	0.00	2.76	0.34	0.51
7	A_u	3117	3117	44.78	0.00	0.00	0.00
8	A_u	1225	1225	4.17	0.00	0.00	0.00
9	A_u	805	805	0.01	0.00	0.00	0.00
10	A_u	108	108	12.56	0.00	0.00	0.00
11	B_g	3090	3090	0.00	113.27	0.75	0.86
12	B_g	1299	1299	0.00	6.62	0.75	0.86
13	B_g	1168	1168	0.00	1.47	0.75	0.86
14	B_u	3052	3052	57.66	0.00	0.00	0.00
15	B_u	1528	1528	2.91	0.00	0.00	0.00
16	B_u	1354	1354	7.13	0.00	0.00	0.00
17	B_u	1050	1050	219.19	0.00	0.00	0.00
18	B_u	267	267	19.01	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13314.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13314.2 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/daug-cc-pVTZ

A	B	C
1.06213	0.12811	0.11954

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

Geometric Data calculated at TPSSh/daug-cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.428	0.627	0.000
C2	-0.428	-0.627	0.000
F3	-0.428	1.732	0.000
F4	0.428	-1.732	0.000
H5	1.052	0.680	0.894
H6	1.052	0.680	-0.894
H7	-1.052	-0.680	0.894
H8	-1.052	-0.680	-0.894

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5181	1.3967	2.3587	1.0915	1.0915	2.1672	2.1672
C2	1.5181		2.3587	1.3967	2.1672	2.1672	1.0915	1.0915
F3	1.3967	2.3587		3.5671	2.0231	2.0231	2.6467	2.6467
F4	2.3587	1.3967	3.5671		2.6467	2.6467	2.0231	2.0231
H5	1.0915	2.1672	2.0231	2.6467		1.7876	2.5052	3.0776
H6	1.0915	2.1672	2.0231	2.6467	1.7876		3.0776	2.5052
H7	2.1672	1.0915	2.6467	2.0231	2.5052	3.0776		1.7876
H8	2.1672	1.0915	2.6467	2.0231	3.0776	2.5052	1.7876

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	107.965	C1	C2	H7	111.242
C1	C2	H8	111.242	C2	C1	F3	107.965
C2	C1	H5	111.242	C2	C1	H6	111.242
F3	C1	H5	108.165	F3	C1	H6	108.165
F4	C2	H7	108.165	F4	C2	H8	108.165
H5	C1	H6	109.942	H7	C2	H8	109.942

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.582
2	C	0.582
3	F	-0.934
4	F	-0.934
5	H	0.176
6	H	0.176
7	H	0.176
8	H	0.176

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	4.504	-0.058	0.000
y	-0.058	4.773	0.000
z	0.000	0.000	4.118

<r²> (average value of r²) Å²

<r²>	88.901
(<r²>)^1/2	9.429

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at TPSSh/daug-cc-pVTZ

	hartrees
Energy at 0K	-278.405125
Energy at 298.15K
HF Energy	-278.405125
Nuclear repulsion energy	127.199435

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/daug-cc-pVTZ

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	3083	3083	12.02	94.34	0.71	0.83
2	A	3038	3038	41.97	239.42	0.01	0.02
3	A	1493	1493	0.78	1.51	0.68	0.81
4	A	1426	1426	8.62	1.29	0.29	0.45
5	A	1295	1295	2.79	8.52	0.65	0.78
6	A	1123	1123	1.42	1.43	0.02	0.04
7	A	1094	1094	93.04	3.39	0.60	0.75
8	A	860	860	23.62	6.64	0.15	0.26
9	A	315	315	0.44	0.45	0.29	0.45
10	A	146	146	3.60	0.13	0.75	0.86
11	B	3097	3097	35.39	11.14	0.75	0.86
12	B	3027	3027	8.30	36.37	0.75	0.86
13	B	1491	1491	7.55	6.92	0.75	0.86
14	B	1396	1396	7.99	0.02	0.75	0.86
15	B	1253	1253	6.20	2.02	0.75	0.86
16	B	1072	1072	54.48	3.54	0.75	0.86
17	B	896	896	49.02	2.73	0.75	0.86
18	B	485	485	15.79	0.48	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13294.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13294.5 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/daug-cc-pVTZ

A	B	C
0.57857	0.16456	0.14439

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

Geometric Data calculated at TPSSh/daug-cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.269	0.703	0.511
C2	-0.269	-0.703	0.511
F3	-0.269	1.437	-0.545
F4	0.269	-1.437	-0.545
H5	-0.010	1.204	1.442
H6	1.355	0.706	0.398
H7	0.010	-1.204	1.442
H8	-1.355	-0.706	0.398

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5053	1.3942	2.3862	1.0943	1.0921	2.1383	2.1536
C2	1.5053		2.3862	1.3942	2.1383	2.1536	1.0943	1.0921
F3	1.3942	2.3862		2.9239	2.0176	2.0156	3.3174	2.5812
F4	2.3862	1.3942	2.9239		3.3174	2.5812	2.0176	2.0156
H5	1.0943	2.1383	2.0176	3.3174		1.7902	2.4090	2.5594
H6	1.0921	2.1536	2.0156	2.5812	1.7902		2.5594	3.0568
H7	2.1383	1.0943	3.3174	2.0176	2.4090	2.5594		1.7902
H8	2.1536	1.0921	2.5812	2.0156	2.5594	3.0568	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	110.707	C1	C2	H7	109.674
C1	C2	H8	111.018	C2	C1	F3	110.707
C2	C1	H5	109.674	C2	C1	H6	111.018
F3	C1	H5	107.736	F3	C1	H6	107.708
F4	C2	H7	107.736	F4	C2	H8	107.708
H5	C1	H6	109.924	H7	C2	H8	109.924

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.588
2	C	0.588
3	F	-0.905
4	F	-0.905
5	H	0.219
6	H	0.099
7	H	0.219
8	H	0.099

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	2.700	2.700
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	4.284	0.043	0.000
y	0.043	4.721	0.000
z	0.000	0.000	4.488

<r²> (average value of r²) Å²

<r²>	80.533
(<r²>)^1/2	8.974

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

using model chemistry: TPSSh/daug-cc-pVTZ

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/daug-cc-pVTZ

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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