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	hartrees
Energy at 0K	-680.266559
Energy at 298.15K	-680.270640
HF Energy	-680.266559
Nuclear repulsion energy	252.075023

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2433	2331	21.40
2	A'	1190	1140	216.90
3	A'	1165	1116	273.64
4	A'	1093	1047	18.57
5	A'	821	786	36.73
6	A'	756	724	4.91
7	A'	526	504	1.20
8	A'	417	399	12.46
9	A'	280	268	0.61
10	A"	2444	2341	31.79
11	A"	1168	1119	198.80
12	A"	845	809	41.21
13	A"	526	504	1.80
14	A"	268	256	0.80
15	A"	166	159	3.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.379	-0.004	0.000
P2	-1.505	-0.107	0.000
F3	0.873	1.240	0.000
F4	0.873	-0.624	1.081
F5	0.873	-0.624	-1.081
H6	-1.639	0.852	-1.035
H7	-1.639	0.852	1.035

	C1	P2	F3	F4	F5	H6	H7
C1		1.8867	1.3389	1.3405	1.3405	2.4246	2.4246
P2	1.8867		2.7330	2.6627	2.6627	1.4178	1.4178
F3	1.3389	2.7330		2.1549	2.1549	2.7445	2.7445
F4	1.3405	2.6627	2.1549		2.1627	3.6012	2.9142
F5	1.3405	2.6627	2.1549	2.1627		2.9142	3.6012
H6	2.4246	1.4178	2.7445	3.6012	2.9142		2.0698
H7	2.4246	1.4178	2.7445	2.9142	3.6012	2.0698

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	P2	H6	93.308	C1	P2	H7	93.308
P2	C1	F3	114.775	P2	C1	F4	110.040
P2	C1	F5	110.040	F3	C1	F4	107.074
F3	C1	F5	107.074	F4	C1	F5	107.540
H6	P2	H7	93.763

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

using model chemistry: mPW1PW91/aug-cc-pVTZ

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	0.972
2	P	-0.248
3	F	-0.331
4	F	-0.318
5	F	-0.318
6	H	0.121
7	H	0.121

	x	y	z	Total
	-1.704	0.697	0.000	1.841
CHELPG
AIM
ESP

	x	y	z
x	7.080	-0.057	0.000
y	-0.057	6.069	0.000
z	0.000	0.000	6.065

<r²>	128.253
(<r²>)^1/2	11.325

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

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

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