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	hartrees
Energy at 0K	-680.295766
Energy at 298.15K	-680.299812
HF Energy	-680.295766
Nuclear repulsion energy	250.662201

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2395	2315	44.18
2	A'	1179	1139	182.37
3	A'	1151	1113	321.42
4	A'	1117	1080	45.10
5	A'	838	809	59.91
6	A'	739	714	3.83
7	A'	519	502	1.49
8	A'	410	396	12.97
9	A'	280	270	0.65
10	A"	2400	2319	58.98
11	A"	1153	1115	204.29
12	A"	850	822	51.87
13	A"	518	501	2.22
14	A"	269	260	1.00
15	A"	168	162	3.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.380	-0.005	0.000
P2	-1.510	-0.106	0.000
F3	0.877	1.249	0.000
F4	0.877	-0.629	1.089
F5	0.877	-0.629	-1.089
H6	-1.650	0.855	-1.038
H7	-1.650	0.855	1.038

	C1	P2	F3	F4	F5	H6	H7
C1		1.8925	1.3488	1.3500	1.3500	2.4361	2.4361
P2	1.8925		2.7443	2.6752	2.6752	1.4207	1.4207
F3	1.3488	2.7443		2.1710	2.1710	2.7594	2.7594
F4	1.3500	2.6752	2.1710		2.1778	3.6204	2.9305
F5	1.3500	2.6752	2.1710	2.1778		2.9305	3.6204
H6	2.4361	1.4207	2.7594	3.6204	2.9305		2.0752
H7	2.4361	1.4207	2.7594	2.9305	3.6204	2.0752

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

using model chemistry: B3LYP/6-311G*

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

using model chemistry: B3LYP/6-311G*

States and conformations

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