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	hartrees
Energy at 0K	-679.915140
Energy at 298.15K	-679.919218
HF Energy	-679.915140
Nuclear repulsion energy	252.190223

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2423	2329	23.09
2	A'	1196	1150	217.85
3	A'	1173	1128	291.25
4	A'	1089	1047	16.67
5	A'	814	782	34.25
6	A'	758	728	5.56
7	A'	527	506	1.44
8	A'	418	402	11.52
9	A'	280	269	0.58
10	A"	2433	2339	36.42
11	A"	1180	1134	197.00
12	A"	839	807	38.51
13	A"	527	506	2.03
14	A"	267	256	0.86
15	A"	164	157	3.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.380	-0.004	0.000
P2	-1.503	-0.108	0.000
F3	0.872	1.240	0.000
F4	0.872	-0.624	1.082
F5	0.872	-0.624	-1.082
H6	-1.635	0.855	-1.036
H7	-1.635	0.855	1.036

	C1	P2	F3	F4	F5	H6	H7
C1		1.8853	1.3383	1.3400	1.3400	2.4232	2.4232
P2	1.8853		2.7302	2.6596	2.6596	1.4200	1.4200
F3	1.3383	2.7302		2.1554	2.1554	2.7397	2.7397
F4	1.3400	2.6596	2.1554		2.1631	3.5993	2.9111
F5	1.3400	2.6596	2.1554	2.1631		2.9111	3.5993
H6	2.4232	1.4200	2.7397	3.5993	2.9111		2.0712
H7	2.4232	1.4200	2.7397	2.9111	3.5993	2.0712

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	P2	H6	93.221	C1	P2	H7	93.221
P2	C1	F3	114.703	P2	C1	F4	109.942
P2	C1	F5	109.942	F3	C1	F4	107.175
F3	C1	F5	107.175	F4	C1	F5	107.628
H6	P2	H7	93.648

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

using model chemistry: HSEh1PBE/cc-pVTZ

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	0.405
2	P	-0.038
3	F	-0.155
4	F	-0.159
5	F	-0.159
6	H	0.053
7	H	0.053

	x	y	z	Total
	-1.567	0.703	0.000	1.718
CHELPG
AIM
ESP

	x	y	z
x	6.246	-0.122	0.000
y	-0.122	5.310	0.000
z	0.000	0.000	5.512

<r²>	127.953
(<r²>)^1/2	11.312

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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