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	hartrees
Energy at 0K	-679.860105
Energy at 298.15K	-679.863993
HF Energy	-679.860105
Nuclear repulsion energy	249.302429

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2340	2312	22.30
2	A'	1116	1103	194.05
3	A'	1088	1074	262.49
4	A'	1045	1032	41.66
5	A'	786	777	38.87
6	A'	713	704	3.66
7	A'	497	491	0.61
8	A'	396	391	9.47
9	A'	266	263	0.49
10	A"	2351	2322	33.04
11	A"	1084	1071	188.27
12	A"	808	799	43.34
13	A"	498	492	0.99
14	A"	254	251	0.66
15	A"	162	160	3.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.200	0.037	0.000
P2	-1.427	-0.181	0.000
F3	0.897	1.392	0.000
F4	0.897	-0.540	1.200
F5	0.897	-0.540	-1.200
H6	-2.010	-0.154	-1.016
H7	-2.010	-0.154	1.016

	C1	P2	F3	F4	F5	H6	H7
C1		1.6417	1.5240	1.5026	1.5026	2.4405	2.4405
P2	1.6417		2.8062	2.6398	2.6398	1.1721	1.1721
F3	1.5240	2.8062		2.2747	2.2747	3.4460	3.4460
F4	1.5026	2.6398	2.2747		2.4000	3.6760	2.9385
F5	1.5026	2.6398	2.2747	2.4000		2.9385	3.6760
H6	2.4405	1.1721	3.4460	3.6760	2.9385		2.0324
H7	2.4405	1.1721	3.4460	2.9385	3.6760	2.0324

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	P2	H6	119.364	C1	P2	H7	119.364
P2	C1	F3	124.818	P2	C1	F4	114.111
P2	C1	F5	114.111	F3	C1	F4	97.446
F3	C1	F5	97.446	F4	C1	F5	105.998
H6	P2	H7	120.214

All results from a given calculation for CF₃PH₂ (phosphine, (trifluoromethyl)-)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.341
2	P	-0.045
3	F	-0.130
4	F	-0.134
5	F	-0.134
6	H	0.051
7	H	0.051

	x	y	z	Total
	-1.607	0.648	0.000	1.733
CHELPG
AIM
ESP

	x	y	z
x	6.834	-0.076	0.000
y	-0.076	5.693	0.000
z	0.000	0.000	5.837

<r²>	130.424
(<r²>)^1/2	11.420

All results from a given calculation for CF3PH2 (phosphine, (trifluoromethyl)-)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for CF₃PH₂ (phosphine, (trifluoromethyl)-)