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-pVDZ

	hartrees
Energy at 0K	-278.331694
Energy at 298.15K
HF Energy	-278.331694
Nuclear repulsion energy	124.571841

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-pVDZ

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	3059	3059	0.00	261.25	0.05	0.10
2	A_g	1501	1501	0.00	7.46	0.73	0.84
3	A_g	1417	1417	0.00	2.59	0.54	0.70
4	A_g	1084	1084	0.00	6.91	0.34	0.51
5	A_g	1023	1023	0.00	11.05	0.39	0.57
6	A_g	444	444	0.00	2.82	0.34	0.51
7	A_u	3137	3137	47.97	0.00	0.00	0.00
8	A_u	1210	1210	3.68	0.00	0.00	0.00
9	A_u	799	799	0.02	0.00	0.00	0.00
10	A_u	110	110	12.99	0.00	0.00	0.00
11	B_g	3111	3111	0.00	116.18	0.75	0.86
12	B_g	1283	1283	0.00	6.93	0.75	0.86
13	B_g	1154	1154	0.00	1.59	0.75	0.86
14	B_u	3064	3064	60.77	0.00	0.00	0.00
15	B_u	1507	1507	2.61	0.00	0.00	0.00
16	B_u	1329	1329	6.21	0.00	0.00	0.00
17	B_u	1033	1033	220.53	0.00	0.00	0.00
18	B_u	267	267	19.55	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 13266.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13266.2 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-pVDZ

A	B	C
1.04925	0.12712	0.11860

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

Geometric Data calculated at TPSSh/daug-cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.431	0.626	0.000
C2	-0.431	-0.626	0.000
F3	-0.431	1.738	0.000
F4	0.431	-1.738	0.000
H5	1.056	0.684	0.900
H6	1.056	0.684	-0.900
H7	-1.056	-0.684	0.900
H8	-1.056	-0.684	-0.900

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5205	1.4072	2.3647	1.0974	1.0974	2.1766	2.1766
C2	1.5205		2.3647	1.4072	2.1766	2.1766	1.0974	1.0974
F3	1.4072	2.3647		3.5822	2.0329	2.0329	2.6588	2.6588
F4	2.3647	1.4072	3.5822		2.6588	2.6588	2.0329	2.0329
H5	1.0974	2.1766	2.0329	2.6588		1.8009	2.5157	3.0938
H6	1.0974	2.1766	2.0329	2.6588	1.8009		3.0938	2.5157
H7	2.1766	1.0974	2.6588	2.0329	2.5157	3.0938		1.8009
H8	2.1766	1.0974	2.6588	2.0329	3.0938	2.5157	1.8009

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	107.682	C1	C2	H7	111.469
C1	C2	H8	111.469	C2	C1	F3	107.682
C2	C1	H5	111.469	C2	C1	H6	111.469
F3	C1	H5	107.885	F3	C1	H6	107.885
F4	C2	H7	107.885	F4	C2	H8	107.885
H5	C1	H6	110.282	H7	C2	H8	110.282

Electronic energy levels

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

Number	Element	Mulliken
1	C	1.122
2	C	1.122
3	F	-0.621
4	F	-0.621
5	H	-0.250
6	H	-0.250
7	H	-0.250
8	H	-0.250

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	4.548	-0.073	0.000
y	-0.073	4.836	0.000
z	0.000	0.000	4.160

<r²> (average value of r²) Å²

<r²>	89.569
(<r²>)^1/2	9.464

Conformer 2 (C2 gauche)

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Energy calculated at TPSSh/daug-cc-pVDZ

	hartrees
Energy at 0K	-278.333047
Energy at 298.15K
HF Energy	-278.333047
Nuclear repulsion energy	126.595863

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-pVDZ

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	3102	3102	12.37	98.41	0.70	0.83
2	A	3048	3048	45.62	242.90	0.01	0.02
3	A	1473	1473	1.27	1.48	0.70	0.83
4	A	1411	1411	8.89	1.43	0.31	0.47
5	A	1282	1282	2.67	8.98	0.65	0.79
6	A	1115	1115	2.19	1.46	0.17	0.29
7	A	1090	1090	87.68	3.62	0.47	0.64
8	A	857	857	27.75	6.92	0.14	0.25
9	A	310	310	0.45	0.46	0.29	0.46
10	A	144	144	3.62	0.14	0.75	0.86
11	B	3115	3115	37.86	12.24	0.75	0.86
12	B	3037	3037	9.36	37.34	0.75	0.86
13	B	1469	1469	7.11	7.37	0.75	0.86
14	B	1372	1372	7.66	0.02	0.75	0.86
15	B	1237	1237	5.67	2.16	0.75	0.86
16	B	1057	1057	55.46	3.56	0.75	0.86
17	B	883	883	49.17	2.85	0.75	0.86
18	B	478	478	15.84	0.49	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13240.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13240.4 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-pVDZ

A	B	C
0.57154	0.16338	0.14325

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

Geometric Data calculated at TPSSh/daug-cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.271	0.704	0.515
C2	-0.271	-0.704	0.515
F3	-0.271	1.442	-0.548
F4	0.271	-1.442	-0.548
H5	-0.014	1.211	1.449
H6	1.363	0.709	0.398
H7	0.014	-1.211	1.449
H8	-1.363	-0.709	0.398

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5080	1.4035	2.3947	1.1003	1.0980	2.1453	2.1633
C2	1.5080		2.3947	1.4035	2.1453	2.1633	1.1003	1.0980
F3	1.4035	2.3947		2.9350	2.0270	2.0257	3.3328	2.5919
F4	2.3947	1.4035	2.9350		3.3328	2.5919	2.0270	2.0257
H5	1.1003	2.1453	2.0270	3.3328		1.8027	2.4212	2.5709
H6	1.0980	2.1633	2.0257	2.5919	1.8027		2.5709	3.0729
H7	2.1453	1.1003	3.3328	2.0270	2.4212	2.5709		1.8027
H8	2.1633	1.0980	2.5919	2.0257	2.5709	3.0729	1.8027

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	110.622	C1	C2	H7	109.682
C1	C2	H8	111.255	C2	C1	F3	110.622
C2	C1	H5	109.682	C2	C1	H6	111.255
F3	C1	H5	107.489	F3	C1	H6	107.520
F4	C2	H7	107.489	F4	C2	H8	107.520
H5	C1	H6	110.182	H7	C2	H8	110.182

Electronic energy levels

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

Number	Element	Mulliken
1	C	1.196
2	C	1.196
3	F	-0.522
4	F	-0.522
5	H	-0.370
6	H	-0.304
7	H	-0.370
8	H	-0.304

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	2.761	2.761
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	4.326	0.037	0.000
y	0.037	4.776	0.000
z	0.000	0.000	4.542

<r²> (average value of r²) Å²

<r²>	81.127
(<r²>)^1/2	9.007

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

using model chemistry: TPSSh/daug-cc-pVDZ

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-pVDZ

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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