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	hartrees
Energy at 0K	-679.449901
Energy at 298.15K	-679.453765
HF Energy	-678.299078
Nuclear repulsion energy	274.557744

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3182	3076
2	A'	1375	1330
3	A'	1143	1105
4	A'	896	866
5	A'	815	788
6	A'	502	486
7	A'	471	455
8	A'	359	347
9	A'	259	250
10	A"	3290	3181
11	A"	994	961
12	A"	812	785
13	A"	452	437
14	A"	362	350
15	A"	205	198

Atom	x (Å)	y (Å)	z (Å)
P1	-0.022	0.117	0.000
C2	-0.492	1.668	0.000
F3	1.458	-0.407	0.000
F4	-0.492	-0.695	1.232
F5	-0.492	-0.695	-1.232
H6	-0.489	2.203	-0.938
H7	-0.489	2.203	0.938

	P1	C2	F3	F4	F5	H6	H7
P1		1.6205	1.5697	1.5491	1.5491	2.3343	2.3343
C2	1.6205		2.8472	2.6652	2.6652	1.0800	1.0800
F3	1.5697	2.8472		2.3247	2.3247	3.3881	3.3881
F4	1.5491	2.6652	2.3247		2.4644	3.6209	2.9133
F5	1.5491	2.6652	2.3247	2.4644		2.9133	3.6209
H6	2.3343	1.0800	3.3881	3.6209	2.9133		1.8762
H7	2.3343	1.0800	3.3881	2.9133	3.6209	1.8762

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H6	118.242	P1	C2	H7	118.242
C2	P1	F3	126.371	C2	P1	F4	114.444
C2	P1	F5	114.444	F3	P1	F4	96.381
F3	P1	F5	96.381	F4	P1	F5	105.389
H6	C2	H7	120.588

All results from a given calculation for PF₃CH₂ (phosphorane, trifluoromethylene-)

using model chemistry: QCISD(T)/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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All results from a given calculation for PF3CH2 (phosphorane, trifluoromethylene-)

using model chemistry: QCISD(T)/aug-cc-pVTZ

States and conformations

All results from a given calculation for PF₃CH₂ (phosphorane, trifluoromethylene-)