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	hartrees
Energy at 0K	-677.901188
Energy at 298.15K	-677.904870
HF Energy	-677.901188
Nuclear repulsion energy	274.791756

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3123	3089	26.30
2	A'	1302	1287	133.28
3	A'	1136	1124	151.95
4	A'	884	874	157.61
5	A'	801	793	73.96
6	A'	477	472	49.02
7	A'	451	447	65.33
8	A'	344	341	47.69
9	A'	250	247	0.53
10	A"	3233	3198	17.92
11	A"	979	968	190.53
12	A"	763	755	2.31
13	A"	430	426	0.36
14	A"	344	341	10.24
15	A"	174	172	0.96

Atom	x (Å)	y (Å)	z (Å)
P1	-0.026	0.120	0.000
C2	-0.487	1.659	0.000
F3	1.456	-0.400	0.000
F4	-0.487	-0.697	1.234
F5	-0.487	-0.697	-1.234
H6	-0.516	2.197	-0.944
H7	-0.516	2.197	0.944

	P1	C2	F3	F4	F5	H6	H7
P1		1.6073	1.5708	1.5501	1.5501	2.3338	2.3338
C2	1.6073		2.8313	2.6602	2.6602	1.0869	1.0869
F3	1.5708	2.8313		2.3213	2.3213	3.3949	3.3949
F4	1.5501	2.6602	2.3213		2.4684	3.6224	2.9086
F5	1.5501	2.6602	2.3213	2.4684		2.9086	3.6224
H6	2.3338	1.0869	3.3949	3.6224	2.9086		1.8886
H7	2.3338	1.0869	3.3949	2.9086	3.6224	1.8886

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H6	118.778	P1	C2	H7	118.778
C2	P1	F3	125.966	C2	P1	F4	114.808
C2	P1	F5	114.808	F3	P1	F4	96.107
F3	P1	F5	96.107	F4	P1	F5	105.539
H6	C2	H7	120.641

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

using model chemistry: LSDA/cc-pVTZ

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	0.816
2	C	-0.609
3	F	-0.185
4	F	-0.167
5	F	-0.167
6	H	0.156
7	H	0.156

	x	y	z	Total
	0.075	0.463	0.000	0.469
CHELPG
AIM
ESP

	x	y	z
x	4.483	-0.616	0.000
y	-0.616	6.057	0.000
z	0.000	0.000	4.575

<r²>	112.430
(<r²>)^1/2	10.603

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

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