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	hartrees
Energy at 0K	-676.739637
Energy at 298.15K	-676.743679
HF Energy	-676.739637
Nuclear repulsion energy	274.846369

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3235	3089	16.97
2	A'	1442	1377	107.92
3	A'	1235	1179	202.90
4	A'	999	954	195.89
5	A'	867	828	44.19
6	A'	711	679	183.15
7	A'	473	452	52.88
8	A'	394	376	29.20
9	A'	274	262	0.09
10	A"	3328	3178	5.87
11	A"	1087	1038	198.79
12	A"	845	807	9.86
13	A"	450	430	1.24
14	A"	372	355	13.73
15	A"	168	160	0.30

Atom	x (Å)	y (Å)	z (Å)
P1	-0.027	0.121	0.000
C2	-0.482	1.652	0.000
F3	1.461	-0.377	0.000
F4	-0.482	-0.707	1.233
F5	-0.482	-0.707	-1.233
H6	-0.587	2.198	-0.926
H7	-0.587	2.198	0.926

	P1	C2	F3	F4	F5	H6	H7
P1		1.5975	1.5687	1.5535	1.5535	2.3418	2.3418
C2	1.5975		2.8089	2.6622	2.6622	1.0795	1.0795
F3	1.5687	2.8089		2.3245	2.3245	3.4174	3.4174
F4	1.5535	2.6622	2.3245		2.4666	3.6208	2.9231
F5	1.5535	2.6622	2.3245	2.4666		2.9231	3.6208
H6	2.3418	1.0795	3.4174	3.6208	2.9231		1.8511
H7	2.3418	1.0795	3.4174	2.9231	3.6208	1.8511

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H6	120.815	P1	C2	H7	120.815
C2	P1	F3	125.036	C2	P1	F4	115.311
C2	P1	F5	115.311	F3	P1	F4	96.235
F3	P1	F5	96.235	F4	P1	F5	105.099
H6	C2	H7	118.040

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

using model chemistry: B1B95/3-21G*

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	1.250
2	C	-0.943
3	F	-0.270
4	F	-0.263
5	F	-0.263
6	H	0.245
7	H	0.245

	x	y	z	Total
	0.042	0.416	0.000	0.418
CHELPG
AIM
ESP

	x	y	z
x	2.707	-0.654	0.000
y	-0.654	4.536	0.000
z	0.000	0.000	3.236

<r²>	112.058
(<r²>)^1/2	10.586

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

using model chemistry: B1B95/3-21G*

States and conformations

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