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	hartrees
Energy at 0K	-680.230947
Energy at 298.15K	-680.235049
HF Energy	-680.230947
Nuclear repulsion energy	252.651615

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2435	2335	36.24
2	A'	1211	1161	216.81
3	A'	1187	1138	334.39
4	A'	1127	1081	22.15
5	A'	841	806	53.02
6	A'	758	727	5.32
7	A'	528	506	2.08
8	A'	421	404	13.41
9	A'	281	269	0.75
10	A"	2442	2341	50.69
11	A"	1198	1148	216.67
12	A"	863	827	47.66
13	A"	528	506	2.96
14	A"	271	259	1.27
15	A"	170	163	3.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.377	-0.007	0.000
P2	-1.499	-0.102	0.000
F3	0.869	1.237	0.000
F4	0.869	-0.627	1.080
F5	0.869	-0.627	-1.080
H6	-1.622	0.860	-1.031
H7	-1.622	0.860	1.031

	C1	P2	F3	F4	F5	H6	H7
C1		1.8777	1.3382	1.3391	1.3391	2.4109	2.4109
P2	1.8777		2.7200	2.6549	2.6549	1.4160	1.4160
F3	1.3382	2.7200		2.1541	2.1541	2.7224	2.7224
F4	1.3391	2.6549	2.1541		2.1609	3.5885	2.9016
F5	1.3391	2.6549	2.1541	2.1609		2.9016	3.5885
H6	2.4109	1.4160	2.7224	3.5885	2.9016		2.0630
H7	2.4109	1.4160	2.7224	2.9016	3.5885	2.0630

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	P2	H6	93.034	C1	P2	H7	93.034
P2	C1	F3	114.470	P2	C1	F4	110.116
P2	C1	F5	110.116	F3	C1	F4	107.141
F3	C1	F5	107.141	F4	C1	F5	107.580
H6	P2	H7	93.512

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

using model chemistry: B1B95/6-311G*

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	0.395
2	P	0.017
3	F	-0.191
4	F	-0.196
5	F	-0.196
6	H	0.086
7	H	0.086

	x	y	z	Total
	-1.657	0.778	0.000	1.830
CHELPG
AIM
ESP

	x	y	z
x	5.458	-0.130	0.000
y	-0.130	4.681	0.000
z	0.000	0.000	4.956

<r²>	127.550
(<r²>)^1/2	11.294

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

using model chemistry: B1B95/6-311G*

States and conformations

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