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	hartrees
Energy at 0K	-679.789926
Energy at 298.15K	-679.793760
HF Energy	-679.789926
Nuclear repulsion energy	272.861472

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3236	3078	16.33
2	A'	1402	1333	81.21
3	A'	1169	1112	200.43
4	A'	913	868	173.59
5	A'	817	777	67.68
6	A'	545	519	99.45
7	A'	462	439	50.57
8	A'	361	343	41.62
9	A'	254	241	0.40
10	A"	3341	3177	7.61
11	A"	1016	966	211.72
12	A"	820	780	1.68
13	A"	448	426	0.01
14	A"	362	344	14.12
15	A"	197	187	0.99

Atom	x (Å)	y (Å)	z (Å)
P1	-0.024	0.122	0.000
C2	-0.491	1.667	0.000
F3	1.466	-0.414	0.000
F4	-0.491	-0.695	1.248
F5	-0.491	-0.695	-1.248
H6	-0.525	2.207	-0.937
H7	-0.525	2.207	0.937

	P1	C2	F3	F4	F5	H6	H7
P1		1.6141	1.5839	1.5628	1.5628	2.3408	2.3408
C2	1.6141		2.8570	2.6710	2.6710	1.0821	1.0821
F3	1.5839	2.8570		2.3385	2.3385	3.4232	3.4232
F4	1.5628	2.6710	2.3385		2.4960	3.6328	2.9192
F5	1.5628	2.6710	2.3385	2.4960		2.9192	3.6328
H6	2.3408	1.0821	3.4232	3.6328	2.9192		1.8733
H7	2.3408	1.0821	3.4232	2.9192	3.6328	1.8733

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H6	119.178	P1	C2	H7	119.178
C2	P1	F3	126.601	C2	P1	F4	114.431
C2	P1	F5	114.431	F3	P1	F4	95.998
F3	P1	F5	95.998	F4	P1	F5	105.983
H6	C2	H7	119.899

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	1.164
2	C	-0.733
3	F	-0.295
4	F	-0.289
5	F	-0.289
6	H	0.221
7	H	0.221

	x	y	z	Total
	0.102	0.572	0.000	0.581
CHELPG
AIM
ESP

	x	y	z
x	3.634	-0.669	0.000
y	-0.669	5.277	0.000
z	0.000	0.000	3.854

<r²>	113.379
(<r²>)^1/2	10.648

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-)