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	hartrees
Energy at 0K	-679.770070
Energy at 298.15K	-679.774158
HF Energy	-679.770070
Nuclear repulsion energy	252.963981

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2434	2331	23.85
2	A'	1225	1173	185.88
3	A'	1191	1141	285.73
4	A'	1097	1051	14.75
5	A'	818	784	32.96
6	A'	764	732	7.96
7	A'	530	508	1.91
8	A'	423	405	10.34
9	A'	280	268	0.59
10	A"	2445	2342	42.40
11	A"	1216	1164	174.67
12	A"	845	809	34.55
13	A"	530	508	2.49
14	A"	265	254	1.13
15	A"	169	162	4.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.384	-0.003	0.000
P2	-1.496	-0.110	0.000
F3	0.868	1.238	0.000
F4	0.868	-0.621	1.079
F5	0.868	-0.621	-1.079
H6	-1.645	0.851	-1.034
H7	-1.645	0.851	1.034

	C1	P2	F3	F4	F5	H6	H7
C1		1.8827	1.3323	1.3344	1.3344	2.4317	2.4317
P2	1.8827		2.7209	2.6480	2.6480	1.4195	1.4195
F3	1.3323	2.7209		2.1500	2.1500	2.7442	2.7442
F4	1.3344	2.6480	2.1500		2.1581	3.5978	2.9121
F5	1.3344	2.6480	2.1500	2.1581		2.9121	3.5978
H6	2.4317	1.4195	2.7442	3.5978	2.9121		2.0685
H7	2.4317	1.4195	2.7442	2.9121	3.5978	2.0685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	P2	H6	93.795	C1	P2	H7	93.795
P2	C1	F3	114.544	P2	C1	F4	109.612
P2	C1	F5	109.612	F3	C1	F4	107.461
F3	C1	F5	107.461	F4	C1	F5	107.930
H6	P2	H7	93.537

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

using model chemistry: HSEh1PBE/6-31G(2df,p)

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	0.286
2	P	-0.220
3	F	-0.089
4	F	-0.098
5	F	-0.098
6	H	0.109
7	H	0.109

	x	y	z	Total
	-1.171	0.778	0.000	1.406
CHELPG
AIM
ESP

	x	y	z
x	6.085	-0.104	0.000
y	-0.104	4.972	0.000
z	0.000	0.000	5.221

<r²>	126.979
(<r²>)^1/2	11.268

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

using model chemistry: HSEh1PBE/6-31G(2df,p)

States and conformations

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