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	hartrees
Energy at 0K	-676.097097
Energy at 298.15K	-676.101037
HF Energy	-675.923859
Nuclear repulsion energy	246.680417

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2297	2187	49.65
2	A'	1232	1173	166.25
3	A'	1157	1101	176.50
4	A'	1127	1073	120.82
5	A'	826	786	37.16
6	A'	697	664	10.83
7	A'	491	468	6.50
8	A'	391	372	11.50
9	A'	263	251	1.71
10	A"	2301	2191	64.93
11	A"	1236	1177	137.86
12	A"	856	815	41.67
13	A"	490	466	7.75
14	A"	255	243	3.45
15	A"	164	157	7.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.393	-0.013	0.000
P2	-1.522	-0.094	0.000
F3	0.882	1.272	0.000
F4	0.882	-0.649	1.115
F5	0.882	-0.649	-1.115
H6	-1.672	0.862	-1.061
H7	-1.672	0.862	1.061

	C1	P2	F3	F4	F5	H6	H7
C1		1.9177	1.3745	1.3740	1.3740	2.4817	2.4817
P2	1.9177		2.7658	2.7082	2.7082	1.4362	1.4362
F3	1.3745	2.7658		2.2215	2.2215	2.7967	2.7967
F4	1.3740	2.7082	2.2215		2.2302	3.6806	2.9687
F5	1.3740	2.7082	2.2215	2.2302		2.9687	3.6806
H6	2.4817	1.4362	2.7967	3.6806	2.9687		2.1225
H7	2.4817	1.4362	2.7967	2.9687	3.6806	2.1225

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	P2	H6	94.359	C1	P2	H7	94.359
P2	C1	F3	113.271	P2	C1	F4	109.617
P2	C1	F5	109.617	F3	C1	F4	107.854
F3	C1	F5	107.854	F4	C1	F5	108.503
H6	P2	H7	95.282

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

using model chemistry: B2PLYP=FULL/3-21G

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: B2PLYP=FULL/3-21G

States and conformations

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