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	hartrees
Energy at 0K	-677.528098
Energy at 298.15K	-677.531888
HF Energy	-677.528098
Nuclear repulsion energy	246.713454

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2218	2173	61.33
2	A'	1155	1132	177.62
3	A'	1118	1095	254.99
4	A'	1041	1020	29.13
5	A'	760	745	32.03
6	A'	694	680	10.20
7	A'	476	466	5.02
8	A'	398	390	11.69
9	A'	262	256	1.97
10	A"	2250	2204	63.19
11	A"	1166	1143	162.05
12	A"	796	780	38.64
13	A"	471	461	6.31
14	A"	253	248	2.12
15	A"	139	136	10.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.380	-0.013	0.000
P2	-1.522	-0.099	0.000
F3	0.883	1.271	0.000
F4	0.883	-0.647	1.113
F5	0.883	-0.647	-1.113
H6	-1.643	0.885	-1.072
H7	-1.643	0.885	1.072

	C1	P2	F3	F4	F5	H6	H7
C1		1.9045	1.3793	1.3761	1.3761	2.4591	2.4591
P2	1.9045		2.7687	2.7064	2.7064	1.4604	1.4604
F3	1.3793	2.7687		2.2179	2.2179	2.7711	2.7711
F4	1.3761	2.7064	2.2179		2.2260	3.6743	2.9540
F5	1.3761	2.7064	2.2179	2.2260		2.9540	3.6743
H6	2.4591	1.4604	2.7711	3.6743	2.9540		2.1448
H7	2.4591	1.4604	2.7711	2.9540	3.6743	2.1448

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	P2	H6	92.959	C1	P2	H7	92.959
P2	C1	F3	113.988	P2	C1	F4	110.127
P2	C1	F5	110.127	F3	C1	F4	107.207
F3	C1	F5	107.207	F4	C1	F5	107.957
H6	P2	H7	94.504

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

using model chemistry: LSDA/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	0.363
2	P	0.182
3	F	-0.219
4	F	-0.219
5	F	-0.219
6	H	0.055
7	H	0.055

	x	y	z	Total
	-1.645	1.225	0.000	2.051
CHELPG
AIM
ESP

	x	y	z
x	5.364	-0.195	0.000
y	-0.195	4.465	0.000
z	0.000	0.000	4.931

<r²>	132.573
(<r²>)^1/2	11.514

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

using model chemistry: LSDA/6-31G

States and conformations

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