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	hartrees
Energy at 0K	-671.496274
Energy at 298.15K	-671.499723
HF Energy	-671.496274
Nuclear repulsion energy	243.832309

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2807	2479	25.47
2	A'	1367	1207	53.59
3	A'	1299	1147	68.64
4	A'	1170	1033	137.57
5	A'	932	823	29.40
6	A'	726	641	12.38
7	A'	475	420	3.89
8	A'	411	363	5.63
9	A'	269	237	0.65
10	A"	2848	2515	28.49
11	A"	1313	1159	82.39
12	A"	935	826	25.26
13	A"	471	416	4.14
14	A"	264	233	0.61
15	A"	12	10	3.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.384	-0.027	0.000
P2	-1.551	-0.068	0.000
F3	0.896	1.275	0.000
F4	0.896	-0.673	1.128
F5	0.896	-0.673	-1.128
H6	-1.619	0.908	-1.010
H7	-1.619	0.908	1.010

	C1	P2	F3	F4	F5	H6	H7
C1		1.9359	1.3985	1.3968	1.3968	2.4302	2.4302
P2	1.9359		2.7914	2.7619	2.7619	1.4061	1.4061
F3	1.3985	2.7914		2.2503	2.2503	2.7348	2.7348
F4	1.3968	2.7619	2.2503		2.2553	3.6597	2.9728
F5	1.3968	2.7619	2.2503	2.2553		2.9728	3.6597
H6	2.4302	1.4061	2.7348	3.6597	2.9728		2.0203
H7	2.4302	1.4061	2.7348	2.9728	3.6597	2.0203

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	P2	H6	91.905	C1	P2	H7	91.905
P2	C1	F3	112.687	P2	C1	F4	110.898
P2	C1	F5	110.898	F3	C1	F4	107.227
F3	C1	F5	107.227	F4	C1	F5	107.669
H6	P2	H7	91.849

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

using model chemistry: B1B95/STO-3G

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	0.173
2	P	0.299
3	F	-0.110
4	F	-0.109
5	F	-0.109
6	H	-0.071
7	H	-0.071

	x	y	z	Total
	-0.936	0.617	0.000	1.121
CHELPG
AIM
ESP

	x	y	z
x	3.216	-0.330	0.000
y	-0.330	2.278	0.000
z	0.000	0.000	2.635

<r²>	132.361
(<r²>)^1/2	11.505

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

using model chemistry: B1B95/STO-3G

States and conformations

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