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	hartrees
Energy at 0K	-676.690005
Energy at 298.15K	-676.693940
HF Energy	-676.690005
Nuclear repulsion energy	248.592875

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2477	2392	34.76
2	A'	1213	1171	125.64
3	A'	1152	1112	131.40
4	A'	1143	1103	147.39
5	A'	868	838	44.72
6	A'	692	668	4.87
7	A'	474	458	4.57
8	A'	404	390	16.75
9	A'	255	246	0.57
10	A"	2478	2393	56.32
11	A"	1195	1154	125.49
12	A"	894	864	45.76
13	A"	475	459	5.18
14	A"	241	233	3.38
15	A"	186	179	3.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.364	-0.000	0.000
P2	-1.486	-0.115	0.000
F3	0.867	1.286	0.000
F4	0.867	-0.641	1.120
F5	0.867	-0.641	-1.120
H6	-1.644	0.839	-1.032
H7	-1.644	0.839	1.032

	C1	P2	F3	F4	F5	H6	H7
C1		1.8542	1.3811	1.3842	1.3842	2.4087	2.4087
P2	1.8542		2.7383	2.6582	2.6582	1.4139	1.4139
F3	1.3811	2.7383		2.2285	2.2285	2.7508	2.7508
F4	1.3842	2.6582	2.2285		2.2395	3.6222	2.9150
F5	1.3842	2.6582	2.2285	2.2395		2.9150	3.6222
H6	2.4087	1.4139	2.7508	3.6222	2.9150		2.0644
H7	2.4087	1.4139	2.7508	2.9150	3.6222	2.0644

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	P2	H6	93.989	C1	P2	H7	93.989
P2	C1	F3	114.857	P2	C1	F4	109.488
P2	C1	F5	109.488	F3	C1	F4	107.394
F3	C1	F5	107.394	F4	C1	F5	107.991
H6	P2	H7	93.778

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	0.560
2	P	0.138
3	F	-0.277
4	F	-0.278
5	F	-0.278
6	H	0.067
7	H	0.067

	x	y	z	Total
	-1.611	0.863	0.000	1.827
CHELPG
AIM
ESP

	x	y	z
x	4.748	-0.199	0.000
y	-0.199	3.990	0.000
z	0.000	0.000	4.474

<r²>	129.815
(<r²>)^1/2	11.394

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)-)