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	hartrees
Energy at 0K	-676.082544
Energy at 298.15K	-676.086131
HF Energy	-676.082544
Nuclear repulsion energy	261.709732

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3169	3140	21.59
2	A'	1380	1368	39.40
3	A'	1136	1126	148.61
4	A'	860	852	142.07
5	A'	738	732	29.45
6	A'	634	628	163.03
7	A'	392	388	37.23
8	A'	311	308	32.57
9	A'	222	220	0.23
10	A"	3280	3250	10.00
11	A"	984	975	127.79
12	A"	845	837	0.49
13	A"	419	416	0.20
14	A"	321	318	16.18
15	A"	163	162	0.85

Atom	x (Å)	y (Å)	z (Å)
P1	-0.036	0.140	0.000
C2	-0.499	1.724	0.000
F3	1.521	-0.438	0.000
F4	-0.499	-0.722	1.321
F5	-0.499	-0.722	-1.321
H6	-0.592	2.253	-0.945
H7	-0.592	2.253	0.945

	P1	C2	F3	F4	F5	H6	H7
P1		1.6506	1.6609	1.6436	1.6436	2.3810	2.3810
C2	1.6506		2.9590	2.7798	2.7798	1.0869	1.0869
F3	1.6609	2.9590		2.4301	2.4301	3.5502	3.5502
F4	1.6436	2.7798	2.4301		2.6418	3.7408	3.0003
F5	1.6436	2.7798	2.4301	2.6418		3.0003	3.7408
H6	2.3810	1.0869	3.5502	3.7408	3.0003		1.8896
H7	2.3810	1.0869	3.5502	3.0003	3.7408	1.8896

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H6	119.439	P1	C2	H7	119.439
C2	P1	F3	126.650	C2	P1	F4	115.099
C2	P1	F5	115.099	F3	P1	F4	94.682
F3	P1	F5	94.682	F4	P1	F5	106.964
H6	C2	H7	120.733

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

using model chemistry: PBEPBEultrafine/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	1.401
2	C	-1.063
3	F	-0.292
4	F	-0.291
5	F	-0.291
6	H	0.268
7	H	0.268

	x	y	z	Total
	-0.168	1.118	0.000	1.130
CHELPG
AIM
ESP

	x	y	z
x	3.197	-0.861	0.000
y	-0.861	5.480	0.000
z	0.000	0.000	3.729

<r²>	121.724
(<r²>)^1/2	11.033

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

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

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