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	hartrees
Energy at 0K	-677.723148
Energy at 298.15K	-677.727055
HF Energy	-677.723148
Nuclear repulsion energy	251.438153

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2332	2305	15.75
2	A'	1144	1131	220.45
3	A'	1126	1113	258.87
4	A'	1021	1010	12.54
5	A'	765	756	26.47
6	A'	729	721	6.14
7	A'	501	495	1.16
8	A'	407	403	11.37
9	A'	264	261	0.71
10	A"	2351	2324	21.00
11	A"	1130	1118	194.68
12	A"	799	790	34.78
13	A"	500	494	1.71
14	A"	252	249	0.64
15	A"	154	152	4.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.374	-0.003	0.000
P2	-1.503	-0.114	0.000
F3	0.872	1.247	0.000
F4	0.872	-0.625	1.086
F5	0.872	-0.625	-1.086
H6	-1.615	0.877	-1.041
H7	-1.615	0.877	1.041

	C1	P2	F3	F4	F5	H6	H7
C1		1.8810	1.3455	1.3468	1.3468	2.4119	2.4119
P2	1.8810		2.7375	2.6611	2.6611	1.4422	1.4422
F3	1.3455	2.7375		2.1644	2.1644	2.7214	2.7214
F4	1.3468	2.6611	2.1644		2.1721	3.6011	2.9058
F5	1.3468	2.6611	2.1644	2.1721		2.9058	3.6011
H6	2.4119	1.4422	2.7214	3.6011	2.9058		2.0827
H7	2.4119	1.4422	2.7214	2.9058	3.6011	2.0827

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	P2	H6	92.108	C1	P2	H7	92.108
P2	C1	F3	115.081	P2	C1	F4	109.963
P2	C1	F5	109.963	F3	C1	F4	107.014
F3	C1	F5	107.014	F4	C1	F5	107.492
H6	P2	H7	92.452

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

using model chemistry: LSDA/aug-cc-pVDZ

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	0.820
2	P	-0.416
3	F	-0.321
4	F	-0.306
5	F	-0.306
6	H	0.265
7	H	0.265

	x	y	z	Total
	-1.639	0.708	0.000	1.786
CHELPG
AIM
ESP

	x	y	z
x	7.419	-0.056	0.000
y	-0.056	6.356	0.000
z	0.000	0.000	6.341

<r²>	128.671
(<r²>)^1/2	11.343

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

using model chemistry: LSDA/aug-cc-pVDZ

States and conformations

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