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	hartrees
Energy at 0K	-680.174607
Energy at 298.15K	-680.178656
HF Energy	-680.174607
Nuclear repulsion energy	251.397041

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2416	2331	22.24
2	A'	1173	1132	213.36
3	A'	1147	1107	270.09
4	A'	1086	1048	22.78
5	A'	816	788	37.89
6	A'	747	721	4.56
7	A'	520	502	1.02
8	A'	411	397	11.92
9	A'	277	268	0.59
10	A"	2426	2341	32.58
11	A"	1148	1108	196.97
12	A"	838	809	42.28
13	A"	521	503	1.57
14	A"	265	256	0.74
15	A"	165	160	3.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.380	-0.004	0.000
P2	-1.508	-0.109	0.000
F3	0.875	1.244	0.000
F4	0.875	-0.625	1.084
F5	0.875	-0.625	-1.084
H6	-1.644	0.853	-1.035
H7	-1.644	0.853	1.035

	C1	P2	F3	F4	F5	H6	H7
C1		1.8913	1.3429	1.3445	1.3445	2.4295	2.4295
P2	1.8913		2.7415	2.6693	2.6693	1.4197	1.4197
F3	1.3429	2.7415		2.1611	2.1611	2.7523	2.7523
F4	1.3445	2.6693	2.1611		2.1689	3.6092	2.9214
F5	1.3445	2.6693	2.1611	2.1689		2.9214	3.6092
H6	2.4295	1.4197	2.7523	3.6092	2.9214		2.0709
H7	2.4295	1.4197	2.7523	2.9214	3.6092	2.0709

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	P2	H6	93.307	C1	P2	H7	93.307
P2	C1	F3	114.862	P2	C1	F4	110.014
P2	C1	F5	110.014	F3	C1	F4	107.061
F3	C1	F5	107.061	F4	C1	F5	107.528
H6	P2	H7	93.659

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

using model chemistry: B3PW91/aug-cc-pVTZ

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	0.959
2	P	-0.215
3	F	-0.326
4	F	-0.313
5	F	-0.313
6	H	0.104
7	H	0.104

	x	y	z	Total
	-1.706	0.686	0.000	1.839
CHELPG
AIM
ESP

	x	y	z
x	7.154	-0.056	0.000
y	-0.056	6.119	0.000
z	0.000	0.000	6.111

<r²>	128.826
(<r²>)^1/2	11.350

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

using model chemistry: B3PW91/aug-cc-pVTZ

States and conformations

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