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	hartrees
Energy at 0K	-679.764389
Energy at 298.15K	-679.768089
HF Energy	-679.764389
Nuclear repulsion energy	269.273701

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3209	3086	19.17
2	A'	1342	1291	96.53
3	A'	1149	1105	178.72
4	A'	876	842	168.33
5	A'	793	762	78.69
6	A'	494	475	58.98
7	A'	442	425	59.21
8	A'	332	319	56.39
9	A'	242	233	0.87
10	A"	3333	3205	15.64
11	A"	979	941	201.59
12	A"	796	765	0.46
13	A"	436	419	0.08
14	A"	345	332	17.26
15	A"	192	185	1.52

Atom	x (Å)	y (Å)	z (Å)
P1	-0.025	0.134	0.000
C2	-0.500	1.684	0.000
F3	1.485	-0.435	0.000
F4	-0.500	-0.702	1.264
F5	-0.500	-0.702	-1.264
H6	-0.491	2.220	-0.948
H7	-0.491	2.220	0.948

	P1	C2	F3	F4	F5	H6	H7
P1		1.6211	1.6132	1.5884	1.5884	2.3382	2.3382
C2	1.6211		2.9031	2.7000	2.7000	1.0892	1.0892
F3	1.6132	2.9031		2.3687	2.3687	3.4420	3.4420
F4	1.5884	2.7000	2.3687		2.5284	3.6649	2.9390
F5	1.5884	2.7000	2.3687	2.5284		2.9390	3.6649
H6	2.3382	1.0892	3.4420	3.6649	2.9390		1.8960
H7	2.3382	1.0892	3.4420	2.9390	3.6649	1.8960

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H6	117.906	P1	C2	H7	117.906
C2	P1	F3	127.687	C2	P1	F4	114.539
C2	P1	F5	114.539	F3	P1	F4	95.435
F3	P1	F5	95.435	F4	P1	F5	105.479
H6	C2	H7	121.005

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

using model chemistry: PBE1PBE/cc-pVDZ

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	1.015
2	C	-0.447
3	F	-0.262
4	F	-0.247
5	F	-0.247
6	H	0.094
7	H	0.094

	x	y	z	Total
	0.078	0.886	0.000	0.890
CHELPG
AIM
ESP

	x	y	z
x	3.613	-0.769	0.000
y	-0.769	5.407	0.000
z	0.000	0.000	3.945

<r²>	115.889
(<r²>)^1/2	10.765

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

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

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