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	hartrees
Energy at 0K	-676.586486
Energy at 298.15K	-676.590335
HF Energy	-676.586486
Nuclear repulsion energy	245.825655

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2277	2206	55.81
2	A'	1207	1169	161.65
3	A'	1139	1104	47.28
4	A'	1109	1074	256.79
5	A'	823	797	38.71
6	A'	680	659	11.25
7	A'	476	461	5.46
8	A'	378	366	8.80
9	A'	253	245	1.72
10	A"	2284	2213	73.47
11	A"	1209	1171	136.17
12	A"	854	827	44.12
13	A"	474	459	6.56
14	A"	249	241	4.04
15	A"	157	152	6.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.394	-0.013	0.000
P2	-1.530	-0.095	0.000
F3	0.886	1.276	0.000
F4	0.886	-0.651	1.119
F5	0.886	-0.651	-1.119
H6	-1.669	0.872	-1.055
H7	-1.669	0.872	1.055

	C1	P2	F3	F4	F5	H6	H7
C1		1.9259	1.3794	1.3787	1.3787	2.4801	2.4801
P2	1.9259		2.7781	2.7202	2.7202	1.4379	1.4379
F3	1.3794	2.7781		2.2280	2.2280	2.7937	2.7937
F4	1.3787	2.7202	2.2280		2.2371	3.6841	2.9750
F5	1.3787	2.7202	2.2280	2.2371		2.9750	3.6841
H6	2.4801	1.4379	2.7937	3.6841	2.9750		2.1109
H7	2.4801	1.4379	2.7937	2.9750	3.6841	2.1109

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	P2	H6	93.875	C1	P2	H7	93.875
P2	C1	F3	113.352	P2	C1	F4	109.695
P2	C1	F5	109.695	F3	C1	F4	107.760
F3	C1	F5	107.760	F4	C1	F5	108.443
H6	P2	H7	94.449

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

using model chemistry: TPSSh/3-21G

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	0.489
2	P	0.261
3	F	-0.272
4	F	-0.270
5	F	-0.270
6	H	0.031
7	H	0.031

	x	y	z	Total
	-1.330	1.116	0.000	1.736
CHELPG
AIM
ESP

	x	y	z
x	5.040	-0.276	0.000
y	-0.276	4.024	0.000
z	0.000	0.000	4.622

<r²>	133.489
(<r²>)^1/2	11.554

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

using model chemistry: TPSSh/3-21G

States and conformations

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