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	hartrees
Energy at 0K	-680.113130
Energy at 298.15K	-680.117182
HF Energy	-680.113130
Nuclear repulsion energy	251.304098

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2458	2339	36.93
2	A'	1197	1140	220.10
3	A'	1175	1118	294.02
4	A'	1109	1055	26.95
5	A'	833	793	47.63
6	A'	748	712	3.71
7	A'	519	494	1.88
8	A'	418	398	14.51
9	A'	278	265	0.76
10	A"	2469	2350	48.41
11	A"	1181	1124	220.04
12	A"	854	813	48.36
13	A"	518	493	2.74
14	A"	267	255	1.18
15	A"	164	156	5.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.376	-0.005	0.000
P2	-1.507	-0.106	0.000
F3	0.875	1.245	0.000
F4	0.875	-0.627	1.086
F5	0.875	-0.627	-1.086
H6	-1.639	0.850	-1.037
H7	-1.639	0.850	1.037

	C1	P2	F3	F4	F5	H6	H7
C1		1.8858	1.3468	1.3470	1.3470	2.4228	2.4228
P2	1.8858		2.7391	2.6693	2.6693	1.4175	1.4175
F3	1.3468	2.7391		2.1641	2.1641	2.7486	2.7486
F4	1.3470	2.6693	2.1641		2.1719	3.6073	2.9166
F5	1.3470	2.6693	2.1641	2.1719		2.9166	3.6073
H6	2.4228	1.4175	2.7486	3.6073	2.9166		2.0747
H7	2.4228	1.4175	2.7486	2.9166	3.6073	2.0747

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	P2	H6	93.266	C1	P2	H7	93.266
P2	C1	F3	114.827	P2	C1	F4	110.207
P2	C1	F5	110.207	F3	C1	F4	106.911
F3	C1	F5	106.911	F4	C1	F5	107.457
H6	P2	H7	94.080

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

using model chemistry: mPW1PW91/6-31+G**

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	0.591
2	P	0.173
3	F	-0.269
4	F	-0.270
5	F	-0.270
6	H	0.023
7	H	0.023

	x	y	z	Total
	-1.890	0.830	0.000	2.064
CHELPG
AIM
ESP

	x	y	z
x	6.342	-0.039	0.000
y	-0.039	5.352	0.000
z	0.000	0.000	5.486

<r²>	128.970
(<r²>)^1/2	11.356

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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