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	hartrees
Energy at 0K	-680.399551
Energy at 298.15K	-680.403328
HF Energy	-680.399551
Nuclear repulsion energy	273.451394

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3176	3075	11.20
2	A'	1375	1331	59.03
3	A'	1139	1103	222.68
4	A'	871	844	157.51
5	A'	793	768	84.46
6	A'	507	490	52.50
7	A'	460	446	57.80
8	A'	343	332	43.32
9	A'	252	244	0.99
10	A"	3280	3176	5.11
11	A"	975	944	197.79
12	A"	806	780	0.04
13	A"	444	430	0.12
14	A"	353	342	13.66
15	A"	192	186	0.95

Atom	x (Å)	y (Å)	z (Å)
P1	-0.023	0.120	0.000
C2	-0.493	1.668	0.000
F3	1.464	-0.415	0.000
F4	-0.493	-0.694	1.241
F5	-0.493	-0.694	-1.241
H6	-0.497	2.208	-0.935
H7	-0.497	2.208	0.935

	P1	C2	F3	F4	F5	H6	H7
P1		1.6177	1.5804	1.5572	1.5572	2.3359	2.3359
C2	1.6177		2.8587	2.6682	2.6682	1.0796	1.0796
F3	1.5804	2.8587		2.3346	2.3346	3.4060	3.4060
F4	1.5572	2.6682	2.3346		2.4819	3.6270	2.9178
F5	1.5572	2.6682	2.3346	2.4819		2.9178	3.6270
H6	2.3359	1.0796	3.4060	3.6270	2.9178		1.8702
H7	2.3359	1.0796	3.4060	2.9178	3.6270	1.8702

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H6	118.633	P1	C2	H7	118.633
C2	P1	F3	126.723	C2	P1	F4	114.355
C2	P1	F5	114.355	F3	P1	F4	96.156
F3	P1	F5	96.156	F4	P1	F5	105.675
H6	C2	H7	120.025

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

using model chemistry: TPSSh/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	0.935
2	C	-0.554
3	F	-0.224
4	F	-0.205
5	F	-0.205
6	H	0.126
7	H	0.126

	x	y	z	Total
	0.125	0.438	0.000	0.455
CHELPG
AIM
ESP

	x	y	z
x	4.471	-0.643	0.000
y	-0.643	5.953	0.000
z	0.000	0.000	4.493

<r²>	113.310
(<r²>)^1/2	10.645

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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