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	hartrees
Energy at 0K	-679.350893
Energy at 298.15K	-679.354975
HF Energy	-678.222714
Nuclear repulsion energy	251.439167

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	2440	2365
2	A'	1198	1161
3	A'	1171	1135
4	A'	1103	1069
5	A'	821	795
6	A'	746	723
7	A'	522	506
8	A'	422	409
9	A'	280	271
10	A"	2449	2374
11	A"	1176	1140
12	A"	843	817
13	A"	523	507
14	A"	267	259
15	A"	169	164

Atom	x (Å)	y (Å)	z (Å)
C1	0.378	-0.006	0.000
P2	-1.505	-0.104	0.000
F3	0.873	1.245	0.000
F4	0.873	-0.629	1.087
F5	0.873	-0.629	-1.087
H6	-1.631	0.853	-1.035
H7	-1.631	0.853	1.035

	C1	P2	F3	F4	F5	H6	H7
C1		1.8851	1.3447	1.3473	1.3473	2.4175	2.4175
P2	1.8851		2.7337	2.6667	2.6667	1.4155	1.4155
F3	1.3447	2.7337		2.1657	2.1657	2.7378	2.7378
F4	1.3473	2.6667	2.1657		2.1739	3.6015	2.9104
F5	1.3473	2.6667	2.1657	2.1739		2.9104	3.6015
H6	2.4175	1.4155	2.7378	3.6015	2.9104		2.0701
H7	2.4175	1.4155	2.7378	2.9104	3.6015	2.0701

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	P2	H6	93.082	C1	P2	H7	93.082
P2	C1	F3	114.612	P2	C1	F4	110.067
P2	C1	F5	110.067	F3	C1	F4	107.125
F3	C1	F5	107.125	F4	C1	F5	107.561
H6	P2	H7	93.977

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

using model chemistry: MP4/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
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. 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All results from a given calculation for CF3PH2 (phosphine, (trifluoromethyl)-)

using model chemistry: MP4/cc-pVTZ

States and conformations

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