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	hartrees
Energy at 0K	-679.116768
Energy at 298.15K	-679.120440
HF Energy	-678.150670
Nuclear repulsion energy	267.485414

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3183	3104
2	A'	1361	1328
3	A'	1121	1093
4	A'	843	822
5	A'	758	739
6	A'	504	491
7	A'	433	422
8	A'	313	305
9	A'	231	225
10	A"	3304	3222
11	A"	951	927
12	A"	808	788
13	A"	437	426
14	A"	340	331
15	A"	213	208

Atom	x (Å)	y (Å)	z (Å)
P1	-0.022	0.136	0.000
C2	-0.506	1.704	0.000
F3	1.488	-0.462	0.000
F4	-0.506	-0.699	1.273
F5	-0.506	-0.699	-1.273
H6	-0.457	2.240	-0.950
H7	-0.457	2.240	0.950

	P1	C2	F3	F4	F5	H6	H7
P1		1.6409	1.6242	1.5973	1.5973	2.3492	2.3492
C2	1.6409		2.9444	2.7188	2.7188	1.0918	1.0918
F3	1.6242	2.9444		2.3777	2.3777	3.4624	3.4624
F4	1.5973	2.7188	2.3777		2.5455	3.6850	2.9572
F5	1.5973	2.7188	2.3777	2.5455		2.9572	3.6850
H6	2.3492	1.0918	3.4624	3.6850	2.9572		1.8993
H7	2.3492	1.0918	3.4624	2.9572	3.6850	1.8993

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H6	117.135	P1	C2	H7	117.135
C2	P1	F3	128.789	C2	P1	F4	114.190
C2	P1	F5	114.190	F3	P1	F4	95.132
F3	P1	F5	95.132	F4	P1	F5	105.649
H6	C2	H7	120.862

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

using model chemistry: MP4=FULL/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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All results from a given calculation for PF3CH2 (phosphorane, trifluoromethylene-)

using model chemistry: MP4=FULL/aug-cc-pVDZ

States and conformations

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