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	hartrees
Energy at 0K	-679.923440
Energy at 298.15K	-679.927303
HF Energy	-679.593422
Nuclear repulsion energy	276.033127

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3228	3228	14.95
2	A'	1388	1388	69.93
3	A'	1169	1169	188.70
4	A'	916	916	144.91
5	A'	823	823	57.60
6	A'	504	504	45.02
7	A'	476	476	62.11
8	A'	369	369	47.75
9	A'	268	268	0.78
10	A"	3337	3337	6.39
11	A"	1012	1012	179.71
12	A"	802	802	1.86
13	A"	450	450	0.29
14	A"	366	366	12.51
15	A"	189	189	0.70

Atom	x (Å)	y (Å)	z (Å)
P1	-0.023	0.117	0.000
C2	-0.487	1.655	0.000
F3	1.451	-0.394	0.000
F4	-0.487	-0.695	1.226
F5	-0.487	-0.695	-1.226
H6	-0.511	2.193	-0.934
H7	-0.511	2.193	0.934

	P1	C2	F3	F4	F5	H6	H7
P1		1.6069	1.5607	1.5420	1.5420	2.3280	2.3280
C2	1.6069		2.8210	2.6509	2.6509	1.0777	1.0777
F3	1.5607	2.8210		2.3134	2.3134	3.3786	3.3786
F4	1.5420	2.6509	2.3134		2.4522	3.6064	2.9029
F5	1.5420	2.6509	2.3134	2.4522		2.9029	3.6064
H6	2.3280	1.0777	3.3786	3.6064	2.9029		1.8675
H7	2.3280	1.0777	3.3786	2.9029	3.6064	1.8675

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H6	118.941	P1	C2	H7	118.941
C2	P1	F3	125.893	C2	P1	F4	114.663
C2	P1	F5	114.663	F3	P1	F4	96.422
F3	P1	F5	96.422	F4	P1	F5	105.335
H6	C2	H7	120.088

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

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

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: B2PLYP=FULL/6-31G(2df,p)

States and conformations

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