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	hartrees
Energy at 0K	-671.001330
Energy at 298.15K	-671.004348
HF Energy	-671.001330
Nuclear repulsion energy	260.293258

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3486	3079	40.94
2	A'	1554	1373	5.44
3	A'	1175	1038	109.37
4	A'	834	736	83.53
5	A'	734	648	21.90
6	A'	516	456	45.89
7	A'	374	330	29.49
8	A'	182	161	40.52
9	A'	160	141	27.18
10	A"	3662	3234	2.99
11	A"	1049	927	55.66
12	A"	873	771	19.15
13	A"	460	407	7.72
14	A"	321	284	24.69
15	A"	233	206	1.65

Atom	x (Å)	y (Å)	z (Å)
P1	-0.025	0.140	0.000
C2	-0.506	1.715	0.000
F3	1.502	-0.555	0.000
F4	-0.506	-0.662	1.367
F5	-0.506	-0.662	-1.367
H6	-0.505	2.259	-0.931
H7	-0.505	2.259	0.931

	P1	C2	F3	F4	F5	H6	H7
P1		1.6461	1.6772	1.6570	1.6570	2.3637	2.3637
C2	1.6461		3.0299	2.7422	2.7422	1.0789	1.0789
F3	1.6772	3.0299		2.4314	2.4314	3.5795	3.5795
F4	1.6570	2.7422	2.4314		2.7347	3.7174	2.9537
F5	1.6570	2.7422	2.4314	2.7347		2.9537	3.7174
H6	2.3637	1.0789	3.5795	3.7174	2.9537		1.8630
H7	2.3637	1.0789	3.5795	2.9537	3.7174	1.8630

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H6	118.841	P1	C2	H7	118.841
C2	P1	F3	131.484	C2	P1	F4	112.237
C2	P1	F5	112.237	F3	P1	F4	93.641
F3	P1	F5	93.641	F4	P1	F5	111.212
H6	C2	H7	119.396

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

using model chemistry: HSEh1PBE/STO-3G

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	0.935
2	C	-0.497
3	F	-0.205
4	F	-0.183
5	F	-0.183
6	H	0.066
7	H	0.066

	x	y	z	Total
	0.483	-0.575	0.000	0.751
CHELPG
AIM
ESP

	x	y	z
x	1.904	-0.919	0.000
y	-0.919	3.874	0.000
z	0.000	0.000	2.623

<r²>	120.745
(<r²>)^1/2	10.988

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

using model chemistry: HSEh1PBE/STO-3G

States and conformations

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