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	hartrees
Energy at 0K	-680.326868
Energy at 298.15K	-680.330662
HF Energy	-680.326868
Nuclear repulsion energy	271.829949

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3174	3057	9.25
2	A'	1399	1347	67.49
3	A'	1148	1106	220.47
4	A'	854	823	169.84
5	A'	774	746	109.32
6	A'	538	518	87.26
7	A'	455	438	56.81
8	A'	342	329	44.08
9	A'	247	237	1.07
10	A"	3275	3155	3.97
11	A"	969	933	223.05
12	A"	823	793	1.13
13	A"	451	435	0.18
14	A"	357	344	16.93
15	A"	209	202	1.76

Atom	x (Å)	y (Å)	z (Å)
P1	-0.020	0.125	0.000
C2	-0.499	1.668	0.000
F3	1.474	-0.435	0.000
F4	-0.499	-0.689	1.253
F5	-0.499	-0.689	-1.253
H6	-0.498	2.215	-0.933
H7	-0.498	2.215	0.933

	P1	C2	F3	F4	F5	H6	H7
P1		1.6156	1.5949	1.5691	1.5691	2.3384	2.3384
C2	1.6156		2.8832	2.6695	2.6695	1.0819	1.0819
F3	1.5949	2.8832		2.3503	2.3503	3.4325	3.4325
F4	1.5691	2.6695	2.3503		2.5053	3.6352	2.9219
F5	1.5691	2.6695	2.3503	2.5053		2.9219	3.6352
H6	2.3384	1.0819	3.4325	3.6352	2.9219		1.8667
H7	2.3384	1.0819	3.4325	2.9219	3.6352	1.8667

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H6	118.867	P1	C2	H7	118.867
C2	P1	F3	127.811	C2	P1	F4	113.902
C2	P1	F5	113.902	F3	P1	F4	95.946
F3	P1	F5	95.946	F4	P1	F5	105.944
H6	C2	H7	119.248

All results from a given calculation for PF₃CH₂ (phosphorane, trifluoromethylene-)

using model chemistry: TPSSh/6-311G*

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	P	1.349
2	C	-0.931
3	F	-0.321
4	F	-0.311
5	F	-0.311
6	H	0.262
7	H	0.262

	x	y	z	Total
	0.083	0.895	0.000	0.898
CHELPG
AIM
ESP

	x	y	z
x	3.847	-0.755	0.000
y	-0.755	5.478	0.000
z	0.000	0.000	3.915

<r²>	114.683
(<r²>)^1/2	10.709

All results from a given calculation for PF3CH2 (phosphorane, trifluoromethylene-)

using model chemistry: TPSSh/6-311G*

States and conformations

All results from a given calculation for PF₃CH₂ (phosphorane, trifluoromethylene-)