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	hartrees
Energy at 0K	-676.082556
Energy at 298.15K	-676.086150
HF Energy	-676.082556
Nuclear repulsion energy	261.722796

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3171	3142	21.62
2	A'	1382	1370	39.61
3	A'	1137	1127	148.72
4	A'	860	852	142.01
5	A'	739	732	29.10
6	A'	636	630	163.49
7	A'	391	388	37.03
8	A'	311	308	32.67
9	A'	221	219	0.23
10	A"	3282	3252	9.99
11	A"	985	976	127.86
12	A"	847	839	0.61
13	A"	421	417	0.26
14	A"	323	320	16.25
15	A"	165	163	0.77

Atom	x (Å)	y (Å)	z (Å)
P1	-0.036	0.139	0.000
C2	-0.498	1.724	0.000
F3	1.520	-0.439	0.000
F4	-0.498	-0.722	1.322
F5	-0.498	-0.722	-1.322
H6	-0.593	2.253	-0.945
H7	-0.593	2.253	0.945

	P1	C2	F3	F4	F5	H6	H7
P1		1.6506	1.6606	1.6436	1.6436	2.3810	2.3810
C2	1.6506		2.9583	2.7801	2.7801	1.0869	1.0869
F3	1.6606	2.9583		2.4292	2.4292	3.5501	3.5501
F4	1.6436	2.7801	2.4292		2.6430	3.7410	3.0000
F5	1.6436	2.7801	2.4292	2.6430		3.0000	3.7410
H6	2.3810	1.0869	3.5501	3.7410	3.0000		1.8897
H7	2.3810	1.0869	3.5501	3.0000	3.7410	1.8897

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H6	119.440	P1	C2	H7	119.440
C2	P1	F3	126.617	C2	P1	F4	115.119
C2	P1	F5	115.119	F3	P1	F4	94.644
F3	P1	F5	94.644	F4	P1	F5	107.034
H6	C2	H7	120.753

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

using model chemistry: PBEPBE/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	1.402
2	C	-1.063
3	F	-0.292
4	F	-0.291
5	F	-0.291
6	H	0.269
7	H	0.269

	x	y	z	Total
	-0.176	1.117	0.000	1.131
CHELPG
AIM
ESP

	x	y	z
x	3.192	-0.858	0.000
y	-0.858	5.482	0.000
z	0.000	0.000	3.729

<r²>	121.716
(<r²>)^1/2	11.033

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

using model chemistry: PBEPBE/3-21G

States and conformations

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