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	hartrees
Energy at 0K	-679.697490
Energy at 298.15K	-679.701562
HF Energy	-679.697490
Nuclear repulsion energy	252.162851

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2467	2344	47.33
2	A'	1243	1181	204.29
3	A'	1208	1148	297.62
4	A'	1125	1069	20.58
5	A'	836	794	40.50
6	A'	760	722	6.27
7	A'	524	498	2.47
8	A'	423	402	12.04
9	A'	281	267	0.76
10	A"	2478	2355	68.93
11	A"	1239	1178	195.60
12	A"	859	816	39.48
13	A"	523	497	3.41
14	A"	267	254	1.56
15	A"	167	159	5.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.381	-0.006	0.000
P2	-1.498	-0.105	0.000
F3	0.869	1.242	0.000
F4	0.869	-0.626	1.084
F5	0.869	-0.626	-1.084
H6	-1.644	0.852	-1.038
H7	-1.644	0.852	1.038

	C1	P2	F3	F4	F5	H6	H7
C1		1.8816	1.3402	1.3412	1.3412	2.4312	2.4312
P2	1.8816		2.7241	2.6556	2.6556	1.4191	1.4191
F3	1.3402	2.7241		2.1599	2.1599	2.7467	2.7467
F4	1.3412	2.6556	2.1599		2.1681	3.6058	2.9159
F5	1.3412	2.6556	2.1599	2.1681		2.9159	3.6058
H6	2.4312	1.4191	2.7467	3.6058	2.9159		2.0752
H7	2.4312	1.4191	2.7467	2.9159	3.6058	2.0752

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	P2	H6	93.828	C1	P2	H7	93.828
P2	C1	F3	114.409	P2	C1	F4	109.847
P2	C1	F5	109.847	F3	C1	F4	107.321
F3	C1	F5	107.321	F4	C1	F5	107.862
H6	P2	H7	93.968

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

using model chemistry: PBE1PBE/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	0.607
2	P	0.059
3	F	-0.251
4	F	-0.257
5	F	-0.257
6	H	0.050
7	H	0.050

	x	y	z	Total
	-1.291	0.879	0.000	1.562
CHELPG
AIM
ESP

	x	y	z
x	5.440	-0.166	0.000
y	-0.166	4.407	0.000
z	0.000	0.000	4.816

<r²>	127.612
(<r²>)^1/2	11.297

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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