CCCBDB calculation results Page

using model chemistry: PBE1PBE/Sadlej_pVTZ

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C2 gauche	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

C2 gauche

¹A

Conformer 1 (C2H anti)

Jump to S1C2

Vibrational Frequencies calculated at PBE1PBE/Sadlej_pVTZ

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/Sadlej_pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/Sadlej_pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at PBE1PBE/Sadlej_pVTZ

	hartrees
Energy at 0K	-278.090475
Energy at 298.15K
HF Energy	-278.090475
Nuclear repulsion energy	127.843819

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 PBE1PBE/Sadlej_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	3115	3115	12.36	87.20	0.75	0.86
2	A	3060	3060	33.02	249.05	0.02	0.04
3	A	1456	1456	1.51	1.32	0.68	0.81
4	A	1432	1432	12.79	1.34	0.22	0.36
5	A	1296	1296	3.68	8.81	0.65	0.79
6	A	1143	1143	92.50	3.16	0.61	0.76
7	A	1119	1119	3.06	1.44	0.03	0.06
8	A	884	884	21.95	5.75	0.16	0.28
9	A	325	325	0.42	0.38	0.26	0.42
10	A	150	150	3.63	0.11	0.75	0.86
11	B	3128	3128	25.21	14.21	0.75	0.86
12	B	3052	3052	9.11	30.49	0.75	0.86
13	B	1452	1452	10.03	6.96	0.75	0.86
14	B	1380	1380	6.95	0.02	0.75	0.86
15	B	1256	1256	7.92	2.29	0.75	0.86
16	B	1103	1103	65.17	3.80	0.75	0.86
17	B	906	906	37.68	2.04	0.75	0.86
18	B	496	496	14.91	0.42	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13376.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13376.0 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 PBE1PBE/Sadlej_pVTZ

A	B	C
0.58438	0.16661	0.14624

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

Geometric Data calculated at PBE1PBE/Sadlej_pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.266	0.701	0.505
C2	-0.266	-0.701	0.505
F3	-0.266	1.427	-0.542
F4	0.266	-1.427	-0.542
H5	-0.008	1.200	1.449
H6	1.363	0.698	0.399
H7	0.008	-1.200	1.449
H8	-1.363	-0.698	0.399

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.4997	1.3802	2.3713	1.1027	1.1018	2.1381	2.1498
C2	1.4997		2.3713	1.3802	2.1381	2.1498	1.1027	1.1018
F3	1.3802	2.3713		2.9031	2.0200	2.0171	3.3073	2.5696
F4	2.3713	1.3802	2.9031		3.3073	2.5696	2.0200	2.0171
H5	1.1027	2.1381	2.0200	3.3073		1.7986	2.3998	2.5572
H6	1.1018	2.1498	2.0171	2.5696	1.7986		2.5572	3.0623
H7	2.1381	1.1027	3.3073	2.0200	2.3998	2.5572		1.7986
H8	2.1498	1.1018	2.5696	2.0171	2.5572	3.0623	1.7986

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	110.789	C1	C2	H7	109.550
C1	C2	H8	110.527	C2	C1	F3	110.789
C2	C1	H5	109.550	C2	C1	H6	110.527
F3	C1	H5	108.381	F3	C1	H6	108.195
F4	C2	H7	108.381	F4	C2	H8	108.195
H5	C1	H6	109.352	H7	C2	H8	109.352

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/Sadlej_pVTZ Charges (e)

Number	Element	Mulliken
1	C	1.628
2	C	1.628
3	F	-0.525
4	F	-0.525
5	H	-0.552
6	H	-0.551
7	H	-0.552
8	H	-0.551

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	2.662	2.662
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.859	1.677	0.000
y	1.677	-26.325	0.000
z	0.000	0.000	-22.514

Traceless
	x	y	z
x	2.560	1.677	0.000
y	1.677	-4.138	0.000
z	0.000	0.000	1.578

Polar
3z²-r²	3.156
x²-y²	4.466
xy	1.677
xz	0.000
yz	0.000

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

	x	y	z
x	4.242	0.050	0.000
y	0.050	4.602	0.000
z	0.000	0.000	4.394

<r²> (average value of r²) Å²

<r²>	79.814
(<r²>)^1/2	8.934

	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: PBE1PBE/Sadlej_pVTZ

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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