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	hartrees
Energy at 0K	-679.749081
Energy at 298.15K	-679.753166
HF Energy	-679.501204
Nuclear repulsion energy	251.212140

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2476	2476	44.50
2	A'	1224	1224	195.60
3	A'	1199	1199	284.36
4	A'	1125	1125	21.29
5	A'	844	844	45.87
6	A'	747	747	4.16
7	A'	518	518	2.32
8	A'	422	422	13.98
9	A'	281	281	0.62
10	A"	2488	2488	65.21
11	A"	1213	1213	188.23
12	A"	861	861	42.68
13	A"	517	517	3.26
14	A"	269	269	1.45
15	A"	174	174	4.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.377	-0.005	0.000
P2	-1.501	-0.105	0.000
F3	0.872	1.249	0.000
F4	0.872	-0.629	1.090
F5	0.872	-0.629	-1.090
H6	-1.651	0.840	-1.039
H7	-1.651	0.840	1.039

	C1	P2	F3	F4	F5	H6	H7
C1		1.8807	1.3487	1.3501	1.3501	2.4304	2.4304
P2	1.8807		2.7328	2.6636	2.6636	1.4130	1.4130
F3	1.3487	2.7328		2.1715	2.1715	2.7595	2.7595
F4	1.3501	2.6636	2.1715		2.1804	3.6137	2.9199
F5	1.3501	2.6636	2.1715	2.1804		2.9199	3.6137
H6	2.4304	1.4130	2.7595	3.6137	2.9199		2.0788
H7	2.4304	1.4130	2.7595	2.9199	3.6137	2.0788

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	P2	H6	94.027	C1	P2	H7	94.027
P2	C1	F3	114.607	P2	C1	F4	109.981
P2	C1	F5	109.981	F3	C1	F4	107.148
F3	C1	F5	107.148	F4	C1	F5	107.706
H6	P2	H7	94.719

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

using model chemistry: B2PLYP/6-31G**

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	0.634
2	P	0.196
3	F	-0.266
4	F	-0.272
5	F	-0.272
6	H	-0.010
7	H	-0.010

	x	y	z	Total
	-1.479	0.817	0.000	1.690
CHELPG
AIM
ESP

	x	y	z
x	5.401	-0.168	0.000
y	-0.168	4.376	0.000
z	0.000	0.000	4.821

<r²>	128.452
(<r²>)^1/2	11.334

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

using model chemistry: B2PLYP/6-31G**

States and conformations

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