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	hartrees
Energy at 0K	-679.949368
Energy at 298.15K	-679.953154
HF Energy	-679.949368
Nuclear repulsion energy	272.128914

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3208	3080	19.90
2	A'	1367	1313	84.94
3	A'	1146	1100	229.31
4	A'	862	828	183.36
5	A'	790	759	107.23
6	A'	524	503	79.05
7	A'	461	443	58.54
8	A'	347	333	43.71
9	A'	247	237	0.84
10	A"	3321	3188	12.97
11	A"	968	930	239.74
12	A"	807	775	0.00
13	A"	444	427	0.13
14	A"	355	341	16.72
15	A"	196	188	1.27

Atom	x (Å)	y (Å)	z (Å)
P1	-0.025	0.126	0.000
C2	-0.493	1.672	0.000
F3	1.471	-0.415	0.000
F4	-0.493	-0.699	1.249
F5	-0.493	-0.699	-1.249
H6	-0.523	2.205	-0.939
H7	-0.523	2.205	0.939

	P1	C2	F3	F4	F5	H6	H7
P1		1.6159	1.5908	1.5682	1.5682	2.3350	2.3350
C2	1.6159		2.8664	2.6801	2.6801	1.0796	1.0796
F3	1.5908	2.8664		2.3450	2.3450	3.4239	3.4239
F4	1.5682	2.6801	2.3450		2.4977	3.6357	2.9206
F5	1.5682	2.6801	2.3450	2.4977		2.9206	3.6357
H6	2.3350	1.0796	3.4239	3.6357	2.9206		1.8771
H7	2.3350	1.0796	3.4239	2.9206	3.6357	1.8771

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H6	118.702	P1	C2	H7	118.702
C2	P1	F3	126.723	C2	P1	F4	114.636
C2	P1	F5	114.636	F3	P1	F4	95.854
F3	P1	F5	95.854	F4	P1	F5	105.571
H6	C2	H7	120.778

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

using model chemistry: HSEh1PBE/TZVP

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	0.960
2	C	-0.638
3	F	-0.238
4	F	-0.225
5	F	-0.225
6	H	0.183
7	H	0.183

	x	y	z	Total
	0.006	0.787	0.000	0.787
CHELPG
AIM
ESP

	x	y	z
x	4.470	-0.651	0.000
y	-0.651	5.903	0.000
z	0.000	0.000	4.191

<r²>	114.537
(<r²>)^1/2	10.702

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

using model chemistry: HSEh1PBE/TZVP

States and conformations

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