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	hartrees
Energy at 0K	-679.708963
Energy at 298.15K	-679.712619
HF Energy	-679.708963
Nuclear repulsion energy	269.434158

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3146	3094	13.70
2	A'	1352	1329	63.22
3	A'	1124	1106	173.02
4	A'	865	850	148.38
5	A'	769	756	68.62
6	A'	514	506	81.48
7	A'	437	430	42.50
8	A'	326	321	37.57
9	A'	237	233	0.54
10	A"	3247	3194	5.35
11	A"	973	957	183.86
12	A"	795	782	0.17
13	A"	437	430	0.49
14	A"	341	336	11.65
15	A"	204	200	1.61

Atom	x (Å)	y (Å)	z (Å)
P1	-0.022	0.124	0.000
C2	-0.502	1.682	0.000
F3	1.485	-0.437	0.000
F4	-0.502	-0.693	1.269
F5	-0.502	-0.693	-1.269
H6	-0.498	2.231	-0.942
H7	-0.498	2.231	0.942

	P1	C2	F3	F4	F5	H6	H7
P1		1.6298	1.6080	1.5834	1.5834	2.3562	2.3562
C2	1.6298		2.9044	2.6924	2.6924	1.0903	1.0903
F3	1.6080	2.9044		2.3711	2.3711	3.4547	3.4547
F4	1.5834	2.6924	2.3711		2.5370	3.6654	2.9420
F5	1.5834	2.6924	2.3711	2.5370		2.9420	3.6654
H6	2.3562	1.0903	3.4547	3.6654	2.9420		1.8840
H7	2.3562	1.0903	3.4547	2.9420	3.6654	1.8840

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H6	118.696	P1	C2	H7	118.696
C2	P1	F3	127.536	C2	P1	F4	113.830
C2	P1	F5	113.830	F3	P1	F4	95.967
F3	P1	F5	95.967	F4	P1	F5	106.477
H6	C2	H7	119.530

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

using model chemistry: PBEPBEultrafine/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	1.013
2	C	-0.661
3	F	-0.257
4	F	-0.252
5	F	-0.252
6	H	0.204
7	H	0.204

	x	y	z	Total
	0.168	0.616	0.000	0.638
CHELPG
AIM
ESP

	x	y	z
x	3.849	-0.746	0.000
y	-0.746	5.601	0.000
z	0.000	0.000	4.100

<r²>	115.621
(<r²>)^1/2	10.753

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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