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	hartrees
Energy at 0K	-85.832760
Energy at 298.15K	-85.836490
HF Energy	-85.832760
Nuclear repulsion energy	103.837426

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2262	2205	60.85
2	A'	1113	1085	44.54
3	A'	1077	1050	278.88
4	A'	1038	1012	136.95
5	A'	801	781	49.56
6	A'	656	639	2.93
7	A'	460	448	2.93
8	A'	379	370	20.51
9	A'	256	249	1.32
10	A"	2294	2236	58.33
11	A"	1068	1041	174.62
12	A"	809	788	52.70
13	A"	457	445	4.00
14	A"	249	243	1.17
15	A"	128	124	7.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.377	-0.012	0.000
P2	-1.568	-0.101	0.000
F3	0.912	1.296	0.000
F4	0.912	-0.658	1.132
F5	0.912	-0.658	-1.132
H6	-1.683	0.882	-1.071
H7	-1.683	0.882	1.071

	C1	P2	F3	F4	F5	H6	H7
C1		1.9462	1.4132	1.4086	1.4086	2.4877	2.4877
P2	1.9462		2.8460	2.7818	2.7818	1.4589	1.4589
F3	1.4132	2.8460		2.2576	2.2576	2.8376	2.8376
F4	1.4086	2.7818	2.2576		2.2633	3.7360	3.0180
F5	1.4086	2.7818	2.2576	2.2633		3.0180	3.7360
H6	2.4877	1.4589	2.8376	3.7360	3.0180		2.1428
H7	2.4877	1.4589	2.8376	3.0180	3.7360	2.1428

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	P2	H6	92.753	C1	P2	H7	92.753
P2	C1	F3	114.889	P2	C1	F4	111.020
P2	C1	F5	111.020	F3	C1	F4	106.272
F3	C1	F5	106.272	F4	C1	F5	106.909
H6	P2	H7	94.509

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

using model chemistry: B3LYP/CEP-121G

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	0.116
2	P	0.263
3	F	-0.148
4	F	-0.150
5	F	-0.150
6	H	0.034
7	H	0.034

	x	y	z	Total
	-2.786	1.025	0.000	2.968
CHELPG
AIM
ESP

	x	y	z
x	5.987	-0.159	0.000
y	-0.159	4.932	0.000
z	0.000	0.000	5.339

<r²>	97.621
(<r²>)^1/2	9.880

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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