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	hartrees
Energy at 0K	-671.370919
Energy at 298.15K	-671.374528
HF Energy	-671.370919
Nuclear repulsion energy	242.765351

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2775	2456	28.70
2	A'	1371	1214	45.18
3	A'	1282	1135	78.11
4	A'	1152	1019	139.57
5	A'	931	824	29.17
6	A'	718	635	12.55
7	A'	472	418	3.48
8	A'	406	360	4.81
9	A'	268	237	0.62
10	A"	2816	2492	32.80
11	A"	1296	1147	83.91
12	A"	932	825	25.46
13	A"	468	415	3.69
14	A"	263	233	0.62
15	A"	118	104	3.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.387	-0.027	0.000
P2	-1.559	-0.069	0.000
F3	0.901	1.281	0.000
F4	0.901	-0.675	1.132
F5	0.901	-0.675	-1.132
H6	-1.626	0.912	-1.012
H7	-1.626	0.912	1.012

	C1	P2	F3	F4	F5	H6	H7
C1		1.9468	1.4043	1.4020	1.4020	2.4407	2.4407
P2	1.9468		2.8056	2.7746	2.7746	1.4112	1.4112
F3	1.4043	2.8056		2.2598	2.2598	2.7463	2.7463
F4	1.4020	2.7746	2.2598		2.2640	3.6740	2.9856
F5	1.4020	2.7746	2.2598	2.2640		2.9856	3.6740
H6	2.4407	1.4112	2.7463	3.6740	2.9856		2.0248
H7	2.4407	1.4112	2.7463	2.9856	3.6740	2.0248

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	P2	H6	91.826	C1	P2	H7	91.826
P2	C1	F3	112.691	P2	C1	F4	110.848
P2	C1	F5	110.848	F3	C1	F4	107.269
F3	C1	F5	107.269	F4	C1	F5	107.687
H6	P2	H7	91.680

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

using model chemistry: B3PW91/STO-3G

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	0.157
2	P	0.293
3	F	-0.103
4	F	-0.102
5	F	-0.102
6	H	-0.071
7	H	-0.071

	x	y	z	Total
	-0.878	0.599	0.000	1.062
CHELPG
AIM
ESP

	x	y	z
x	3.287	-0.332	0.000
y	-0.332	2.314	0.000
z	0.000	0.000	2.666

<r²>	133.360
(<r²>)^1/2	11.548

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

using model chemistry: B3PW91/STO-3G

States and conformations

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