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	hartrees
Energy at 0K	-678.842224
Energy at 298.15K	-678.846308
HF Energy	-678.052463
Nuclear repulsion energy	250.614213

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	2436	2337
2	A'	1234	1183
3	A'	1212	1162
4	A'	1106	1061
5	A'	840	806
6	A'	745	714
7	A'	516	495
8	A'	424	407
9	A'	285	273
10	A"	2448	2348
11	A"	1229	1179
12	A"	854	819
13	A"	516	495
14	A"	272	261
15	A"	181	174

Atom	x (Å)	y (Å)	z (Å)
C1	0.374	-0.008	0.000
P2	-1.504	-0.102	0.000
F3	0.874	1.251	0.000
F4	0.874	-0.632	1.093
F5	0.874	-0.632	-1.093
H6	-1.639	0.848	-1.051
H7	-1.639	0.848	1.051

	C1	P2	F3	F4	F5	H6	H7
C1		1.8806	1.3538	1.3545	1.3545	2.4268	2.4268
P2	1.8806		2.7356	2.6705	2.6705	1.4229	1.4229
F3	1.3538	2.7356		2.1771	2.1771	2.7536	2.7536
F4	1.3545	2.6705	2.1771		2.1858	3.6198	2.9170
F5	1.3545	2.6705	2.1771	2.1858		2.9170	3.6198
H6	2.4268	1.4229	2.7536	3.6198	2.9170		2.1018
H7	2.4268	1.4229	2.7536	2.9170	3.6198	2.1018

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	P2	H6	93.519	C1	P2	H7	93.519
P2	C1	F3	114.537	P2	C1	F4	110.213
P2	C1	F5	110.213	F3	C1	F4	107.002
F3	C1	F5	107.002	F4	C1	F5	107.581
H6	P2	H7	95.224

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

using model chemistry: QCISD(T)/6-31G*

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: QCISD(T)/6-31G*

States and conformations

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