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	hartrees
Energy at 0K	-680.419182
Energy at 298.15K	-680.422976
HF Energy	-680.419182
Nuclear repulsion energy	273.440816

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3182	3078	14.50
2	A'	1371	1327	60.29
3	A'	1132	1095	234.47
4	A'	862	834	155.01
5	A'	790	764	92.63
6	A'	510	494	57.26
7	A'	464	449	56.62
8	A'	352	341	36.22
9	A'	255	246	0.93
10	A"	3284	3177	7.35
11	A"	966	935	201.27
12	A"	810	784	0.36
13	A"	442	427	0.56
14	A"	357	345	13.25
15	A"	193	186	0.96

Atom	x (Å)	y (Å)	z (Å)
P1	-0.025	0.120	0.000
C2	-0.492	1.667	0.000
F3	1.467	-0.404	0.000
F4	-0.492	-0.698	1.240
F5	-0.492	-0.698	-1.240
H6	-0.514	2.202	-0.935
H7	-0.514	2.202	0.935

	P1	C2	F3	F4	F5	H6	H7
P1		1.6161	1.5810	1.5576	1.5576	2.3343	2.3343
C2	1.6161		2.8503	2.6712	2.6712	1.0775	1.0775
F3	1.5810	2.8503		2.3367	2.3367	3.4041	3.4041
F4	1.5576	2.6712	2.3367		2.4809	3.6258	2.9165
F5	1.5576	2.6712	2.3367	2.4809		2.9165	3.6258
H6	2.3343	1.0775	3.4041	3.6258	2.9165		1.8704
H7	2.3343	1.0775	3.4041	2.9165	3.6258	1.8704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H6	118.760	P1	C2	H7	118.760
C2	P1	F3	126.121	C2	P1	F4	114.619
C2	P1	F5	114.619	F3	P1	F4	96.232
F3	P1	F5	96.232	F4	P1	F5	105.576
H6	C2	H7	120.436

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

using model chemistry: B3LYP/aug-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	2.002
2	C	-1.201
3	F	-0.527
4	F	-0.507
5	F	-0.507
6	H	0.370
7	H	0.370

	x	y	z	Total
	0.035	0.508	0.000	0.509
CHELPG
AIM
ESP

	x	y	z
x	5.718	-0.506	0.000
y	-0.506	6.623	0.000
z	0.000	0.000	5.199

<r²>	113.748
(<r²>)^1/2	10.665

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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