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	hartrees
Energy at 0K	-680.340308
Energy at 298.15K	-680.344338
HF Energy	-680.340308
Nuclear repulsion energy	249.974190

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2398	2311	33.41
2	A'	1163	1120	222.47
3	A'	1134	1093	285.63
4	A'	1093	1053	45.98
5	A'	826	795	50.62
6	A'	737	710	3.50
7	A'	520	501	1.26
8	A'	406	391	12.81
9	A'	278	268	0.70
10	A"	2408	2320	47.03
11	A"	1133	1091	214.40
12	A"	839	809	49.39
13	A"	520	501	1.89
14	A"	268	258	0.85
15	A"	162	156	3.91

Atom	x (Å)	y (Å)	z (Å)
C1	0.383	-0.005	0.000
P2	-1.520	-0.106	0.000
F3	0.882	1.249	0.000
F4	0.882	-0.629	1.089
F5	0.882	-0.629	-1.089
H6	-1.653	0.856	-1.041
H7	-1.653	0.856	1.041

	C1	P2	F3	F4	F5	H6	H7
C1		1.9058	1.3500	1.3508	1.3508	2.4432	2.4432
P2	1.9058		2.7582	2.6889	2.6889	1.4235	1.4235
F3	1.3500	2.7582		2.1712	2.1712	2.7684	2.7684
F4	1.3508	2.6889	2.1712		2.1786	3.6287	2.9381
F5	1.3508	2.6889	2.1712	2.1786		2.9381	3.6287
H6	2.4432	1.4235	2.7684	3.6287	2.9381		2.0816
H7	2.4432	1.4235	2.7684	2.9381	3.6287	2.0816

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	P2	H6	93.283	C1	P2	H7	93.283
P2	C1	F3	114.733	P2	C1	F4	110.145
P2	C1	F5	110.145	F3	C1	F4	107.010
F3	C1	F5	107.010	F4	C1	F5	107.493
H6	P2	H7	93.965

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

using model chemistry: B3LYPultrafine/TZVP

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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Number	Element	Mulliken
1	C	0.312
2	P	0.143
3	F	-0.155
4	F	-0.164
5	F	-0.164
6	H	0.014
7	H	0.014

	x	y	z	Total
	-1.980	0.749	0.000	2.117
CHELPG
AIM
ESP

	x	y	z
x	6.217	-0.098	0.000
y	-0.098	5.124	0.000
z	0.000	0.000	5.422

<r²>	130.432
(<r²>)^1/2	11.421

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

using model chemistry: B3LYPultrafine/TZVP

States and conformations

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