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	hartrees
Energy at 0K	-679.793752
Energy at 298.15K	-679.797595
HF Energy	-679.793752
Nuclear repulsion energy	272.920874

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3234	3086	17.98
2	A'	1388	1324	86.20
3	A'	1168	1114	195.98
4	A'	913	872	173.10
5	A'	817	780	67.05
6	A'	542	517	94.92
7	A'	462	441	50.87
8	A'	363	346	40.41
9	A'	254	243	0.39
10	A"	3343	3191	8.67
11	A"	1014	968	209.38
12	A"	811	774	2.18
13	A"	446	425	0.00
14	A"	360	344	13.97
15	A"	196	187	0.97

Atom	x (Å)	y (Å)	z (Å)
P1	-0.025	0.122	0.000
C2	-0.491	1.666	0.000
F3	1.467	-0.411	0.000
F4	-0.491	-0.696	1.247
F5	-0.491	-0.696	-1.247
H6	-0.524	2.204	-0.937
H7	-0.524	2.204	0.937

	P1	C2	F3	F4	F5	H6	H7
P1		1.6130	1.5837	1.5629	1.5629	2.3373	2.3373
C2	1.6130		2.8542	2.6712	2.6712	1.0811	1.0811
F3	1.5837	2.8542		2.3390	2.3390	3.4174	3.4174
F4	1.5629	2.6712	2.3390		2.4945	3.6309	2.9168
F5	1.5629	2.6712	2.3390	2.4945		2.9168	3.6309
H6	2.3373	1.0811	3.4174	3.6309	2.9168		1.8743
H7	2.3373	1.0811	3.4174	2.9168	3.6309	1.8743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H6	119.023	P1	C2	H7	119.023
C2	P1	F3	126.464	C2	P1	F4	114.502
C2	P1	F5	114.502	F3	P1	F4	96.034
F3	P1	F5	96.034	F4	P1	F5	105.889
H6	C2	H7	120.193

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

using model chemistry: HSEh1PBE/6-31G**

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	1.158
2	C	-0.643
3	F	-0.294
4	F	-0.289
5	F	-0.289
6	H	0.178
7	H	0.178

	x	y	z	Total
	0.099	0.564	0.000	0.572
CHELPG
AIM
ESP

	x	y	z
x	3.650	-0.664	0.000
y	-0.664	5.299	0.000
z	0.000	0.000	3.880

<r²>	113.317
(<r²>)^1/2	10.645

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

using model chemistry: HSEh1PBE/6-31G**

States and conformations

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