CCCBDB calculation results Page

using model chemistry: TPSSh/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 TPSSh/Sadlej_pVTZ

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

Geometric Data calculated at TPSSh/Sadlej_pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2 gauche)

Jump to S1C1

Energy calculated at TPSSh/Sadlej_pVTZ

	hartrees
Energy at 0K	-278.377598
Energy at 298.15K
HF Energy	-278.377598
Nuclear repulsion energy	127.019279

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/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	3096	3096	12.07	96.39	0.73	0.85
2	A	3041	3041	39.02	249.69	0.01	0.03
3	A	1468	1468	1.05	1.44	0.69	0.82
4	A	1420	1420	9.42	1.38	0.27	0.42
5	A	1286	1286	2.81	9.31	0.65	0.79
6	A	1112	1112	4.54	1.39	0.23	0.37
7	A	1102	1102	87.47	3.44	0.44	0.61
8	A	865	865	25.40	6.74	0.15	0.26
9	A	314	314	0.39	0.41	0.28	0.43
10	A	144	144	3.66	0.12	0.75	0.86
11	B	3110	3110	31.03	13.68	0.75	0.86
12	B	3031	3031	9.11	35.12	0.75	0.86
13	B	1463	1463	6.50	7.35	0.75	0.86
14	B	1381	1381	8.94	0.05	0.75	0.86
15	B	1246	1246	6.46	2.30	0.75	0.86
16	B	1069	1069	57.14	3.56	0.75	0.86
17	B	893	893	46.73	2.61	0.75	0.86
18	B	482	482	15.17	0.47	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13262.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13262.0 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/Sadlej_pVTZ

A	B	C
0.57526	0.16462	0.14447

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

Geometric Data calculated at TPSSh/Sadlej_pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.271	0.704	0.511
C2	-0.271	-0.704	0.511
F3	-0.271	1.435	-0.546
F4	0.271	-1.435	-0.546
H5	-0.006	1.210	1.451
H6	1.366	0.703	0.395
H7	0.006	-1.210	1.451
H8	-1.366	-0.703	0.395

Atom - Atom Distances (Å)

	C1	C2	F3	F4	H5	H6	H7	H8
C1		1.5075	1.3947	2.3856	1.1025	1.1011	2.1477	2.1606
C2	1.5075		2.3856	1.3947	2.1477	2.1606	1.1025	1.1011
F3	1.3947	2.3856		2.9212	2.0264	2.0243	3.3252	2.5798
F4	2.3856	1.3947	2.9212		3.3252	2.5798	2.0264	2.0243
H5	1.1025	2.1477	2.0264	3.3252		1.8036	2.4191	2.5729
H6	1.1011	2.1606	2.0243	2.5798	1.8036		2.5729	3.0716
H7	2.1477	1.1025	3.3252	2.0264	2.4191	2.5729		1.8036
H8	2.1606	1.1011	2.5798	2.0243	2.5729	3.0716	1.8036

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	110.514	C1	C2	H7	109.770
C1	C2	H8	110.881	C2	C1	F3	110.514
C2	C1	H5	109.770	C2	C1	H6	110.881
F3	C1	H5	107.911	F3	C1	H6	107.833
F4	C2	H7	107.911	F4	C2	H8	107.833
H5	C1	H6	109.865	H7	C2	H8	109.865

Electronic energy levels

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

Number	Element	Mulliken
1	C	1.633
2	C	1.633
3	F	-0.541
4	F	-0.541
5	H	-0.547
6	H	-0.544
7	H	-0.547
8	H	-0.544

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	2.702	2.702
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	4.300	0.043	0.000
y	0.043	4.718	0.000
z	0.000	0.000	4.486

<r²> (average value of r²) Å²

<r²>	80.627
(<r²>)^1/2	8.979

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

using model chemistry: TPSSh/Sadlej_pVTZ

States and conformations

Conformer 1 (C2H anti)

Conformer 2 (C2 gauche)

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