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	hartrees
Energy at 0K	-680.068050
Energy at 298.15K	-680.072041
HF Energy	-680.068050
Nuclear repulsion energy	250.060394

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2404	2319	24.18
2	A'	1161	1120	211.01
3	A'	1134	1094	264.08
4	A'	1074	1036	24.72
5	A'	809	780	37.02
6	A'	730	705	3.43
7	A'	509	491	0.98
8	A'	407	393	13.40
9	A'	273	263	0.61
10	A"	2420	2335	34.77
11	A"	1137	1096	195.35
12	A"	831	802	42.33
13	A"	508	490	1.49
14	A"	261	252	0.58
15	A"	160	155	4.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.379	-0.003	0.000
P2	-1.515	-0.111	0.000
F3	0.880	1.253	0.000
F4	0.880	-0.628	1.091
F5	0.880	-0.628	-1.091
H6	-1.652	0.858	-1.044
H7	-1.652	0.858	1.044

	C1	P2	F3	F4	F5	H6	H7
C1		1.8963	1.3518	1.3531	1.3531	2.4399	2.4399
P2	1.8963		2.7555	2.6811	2.6811	1.4310	1.4310
F3	1.3518	2.7555		2.1737	2.1737	2.7666	2.7666
F4	1.3531	2.6811	2.1737		2.1812	3.6292	2.9356
F5	1.3531	2.6811	2.1737	2.1812		2.9356	3.6292
H6	2.4399	1.4310	2.7666	3.6292	2.9356		2.0875
H7	2.4399	1.4310	2.7666	2.9356	3.6292	2.0875

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	P2	H6	93.273	C1	P2	H7	93.273
P2	C1	F3	115.032	P2	C1	F4	110.077
P2	C1	F5	110.077	F3	C1	F4	106.954
F3	C1	F5	106.954	F4	C1	F5	107.421
H6	P2	H7	93.671

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

using model chemistry: B3PW91/aug-cc-pVDZ

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	1.023
2	P	-0.447
3	F	-0.424
4	F	-0.408
5	F	-0.408
6	H	0.333
7	H	0.333

	x	y	z	Total
	-1.779	0.706	0.000	1.914
CHELPG
AIM
ESP

	x	y	z
x	7.138	-0.056	0.000
y	-0.056	6.089	0.000
z	0.000	0.000	6.104

<r²>	129.970
(<r²>)^1/2	11.400

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

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

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