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	hartrees
Energy at 0K	-679.932646
Energy at 298.15K	-679.936293
HF Energy	-679.932646
Nuclear repulsion energy	272.527762

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3122	3084	15.25
2	A'	1317	1301	77.35
3	A'	1115	1102	198.19
4	A'	847	837	154.36
5	A'	770	761	84.50
6	A'	479	473	40.80
7	A'	449	444	58.25
8	A'	335	331	44.30
9	A'	249	246	0.78
10	A"	3227	3188	8.04
11	A"	946	934	196.66
12	A"	771	762	0.03
13	A"	430	424	0.28
14	A"	347	342	10.66
15	A"	185	183	1.24

Atom	x (Å)	y (Å)	z (Å)
P1	-0.025	0.111	0.000
C2	-0.491	1.658	0.000
F3	1.472	-0.373	0.000
F4	-0.491	-0.703	1.240
F5	-0.491	-0.703	-1.240
H6	-0.551	2.199	-0.940
H7	-0.551	2.199	0.940

	P1	C2	F3	F4	F5	H6	H7
P1		1.6162	1.5729	1.5542	1.5542	2.3496	2.3496
C2	1.6162		2.8248	2.6668	2.6668	1.0859	1.0859
F3	1.5729	2.8248		2.3443	2.3443	3.4049	3.4049
F4	1.5542	2.6668	2.3443		2.4791	3.6295	2.9177
F5	1.5542	2.6668	2.3443	2.4791		2.9177	3.6295
H6	2.3496	1.0859	3.4049	3.6295	2.9177		1.8798
H7	2.3496	1.0859	3.4049	2.9177	3.6295	1.8798

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H6	119.517	P1	C2	H7	119.517
C2	P1	F3	124.686	C2	P1	F4	114.515
C2	P1	F5	114.515	F3	P1	F4	97.121
F3	P1	F5	97.121	F4	P1	F5	105.791
H6	C2	H7	119.897

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

using model chemistry: PBEPBE/Def2TZVPP

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	0.720
2	C	-0.366
3	F	-0.197
4	F	-0.187
5	F	-0.187
6	H	0.108
7	H	0.108

	x	y	z	Total
	0.099	0.415	0.000	0.427
CHELPG
AIM
ESP

	x	y	z
x	4.937	-0.615	0.000
y	-0.615	6.327	0.000
z	0.000	0.000	4.755

<r²>	114.051
(<r²>)^1/2	10.679

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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