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	hartrees
Energy at 0K	-679.805745
Energy at 298.15K	-679.809430
HF Energy	-679.805745
Nuclear repulsion energy	269.302439

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3208	3085	18.43
2	A'	1349	1297	71.78
3	A'	1135	1092	200.22
4	A'	854	821	152.99
5	A'	777	747	97.25
6	A'	501	482	58.74
7	A'	437	420	50.65
8	A'	325	312	35.43
9	A'	233	224	0.90
10	A"	3333	3205	11.04
11	A"	960	923	196.33
12	A"	802	771	0.23
13	A"	432	415	0.08
14	A"	342	329	14.79
15	A"	202	194	1.63

Atom	x (Å)	y (Å)	z (Å)
P1	-0.026	0.134	0.000
C2	-0.498	1.690	0.000
F3	1.479	-0.444	0.000
F4	-0.498	-0.700	1.265
F5	-0.498	-0.700	-1.265
H6	-0.482	2.223	-0.947
H7	-0.482	2.223	0.947

	P1	C2	F3	F4	F5	H6	H7
P1		1.6257	1.6132	1.5874	1.5874	2.3380	2.3380
C2	1.6257		2.9098	2.7046	2.7046	1.0866	1.0866
F3	1.6132	2.9098		2.3614	2.3614	3.4437	3.4437
F4	1.5874	2.7046	2.3614		2.5301	3.6659	2.9406
F5	1.5874	2.7046	2.3614	2.5301		2.9406	3.6659
H6	2.3380	1.0866	3.4437	3.6659	2.9406		1.8937
H7	2.3380	1.0866	3.4437	2.9406	3.6659	1.8937

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H6	117.707	P1	C2	H7	117.707
C2	P1	F3	127.896	C2	P1	F4	114.647
C2	P1	F5	114.647	F3	P1	F4	95.087
F3	P1	F5	95.087	F4	P1	F5	105.682
H6	C2	H7	121.248

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

using model chemistry: PBE1PBE/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	P	1.969
2	C	0.235
3	F	-0.525
4	F	-0.531
5	F	-0.531
6	H	-0.309
7	H	-0.309

	x	y	z	Total
	-0.015	0.943	0.000	0.943
CHELPG
AIM
ESP

	x	y	z
x	5.665	-0.615	0.000
y	-0.615	6.711	0.000
z	0.000	0.000	5.177

<r²>	116.325
(<r²>)^1/2	10.785

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

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