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	hartrees
Energy at 0K	-85.805405
Energy at 298.15K	-85.808625
HF Energy	-85.805405
Nuclear repulsion energy	96.688298

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	3071	23.95
2	A'	1360	1326	12.57
3	A'	1029	1003	142.61
4	A'	689	672	193.53
5	A'	652	635	98.62
6	A'	601	585	30.21
7	A'	357	348	36.64
8	A'	179	175	30.06
9	A'	152	148	0.89
10	A"	3307	3223	11.05
11	A"	962	938	90.93
12	A"	762	742	75.83
13	A"	461	450	5.38
14	A"	292	285	18.49
15	A"	225	219	2.33

Atom	x (Å)	y (Å)	z (Å)
P1	-0.018	0.169	0.000
C2	-0.521	1.773	0.000
F3	1.539	-0.632	0.000
F4	-0.521	-0.670	1.400
F5	-0.521	-0.670	-1.400
H6	-0.541	2.287	-0.953
H7	-0.541	2.287	0.953

	P1	C2	F3	F4	F5	H6	H7
P1		1.6807	1.7511	1.7080	1.7080	2.3807	2.3807
C2	1.6807		3.1668	2.8154	2.8154	1.0828	1.0828
F3	1.7511	3.1668		2.4912	2.4912	3.7094	3.7094
F4	1.7080	2.8154	2.4912		2.8000	3.7789	2.9909
F5	1.7080	2.8154	2.4912	2.8000		2.9909	3.7789
H6	2.3807	1.0828	3.7094	3.7789	2.9909		1.9052
H7	2.3807	1.0828	3.7094	2.9909	3.7789	1.9052

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H6	117.319	P1	C2	H7	117.319
C2	P1	F3	134.665	C2	P1	F4	112.362
C2	P1	F5	112.362	F3	P1	F4	92.130
F3	P1	F5	92.130	F4	P1	F5	110.097
H6	C2	H7	123.214

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

using model chemistry: B3LYP/CEP-121G

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	1.055
2	C	-0.553
3	F	-0.327
4	F	-0.327
5	F	-0.327
6	H	0.240
7	H	0.240

	x	y	z	Total
	-0.580	3.219	0.000	3.270
CHELPG
AIM
ESP

	x	y	z
x	4.952	-1.284	0.000
y	-1.284	6.788	0.000
z	0.000	0.000	4.709

<r²>	105.919
(<r²>)^1/2	10.292

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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