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	hartrees
Energy at 0K	-680.131108
Energy at 298.15K	-680.134790
HF Energy	-680.131108
Nuclear repulsion energy	270.389583

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3204	3204	22.03
2	A'	1353	1353	88.62
3	A'	1150	1150	199.49
4	A'	884	884	163.55
5	A'	809	809	87.90
6	A'	495	495	56.97
7	A'	449	449	57.58
8	A'	339	339	43.23
9	A'	243	243	0.59
10	A"	3326	3326	14.57
11	A"	983	983	204.00
12	A"	799	799	0.25
13	A"	423	423	0.24
14	A"	344	344	15.53
15	A"	165	165	1.38

Atom	x (Å)	y (Å)	z (Å)
P1	-0.028	0.134	0.000
C2	-0.493	1.687	0.000
F3	1.474	-0.429	0.000
F4	-0.493	-0.706	1.257
F5	-0.493	-0.706	-1.257
H6	-0.499	2.215	-0.947
H7	-0.499	2.215	0.947

	P1	C2	F3	F4	F5	H6	H7
P1		1.6211	1.6038	1.5815	1.5815	2.3342	2.3342
C2	1.6211		2.8889	2.7028	2.7028	1.0842	1.0842
F3	1.6038	2.8889		2.3505	2.3505	3.4317	3.4317
F4	1.5815	2.7028	2.3505		2.5134	3.6589	2.9373
F5	1.5815	2.7028	2.3505	2.5134		2.9373	3.6589
H6	2.3342	1.0842	3.4317	3.6589	2.9373		1.8937
H7	2.3342	1.0842	3.4317	2.9373	3.6589	1.8937

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H6	117.907	P1	C2	H7	117.907
C2	P1	F3	127.219	C2	P1	F4	115.112
C2	P1	F5	115.112	F3	P1	F4	95.105
F3	P1	F5	95.105	F4	P1	F5	105.244
H6	C2	H7	121.698

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

using model chemistry: M06-2X/aug-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	1.888
2	C	0.553
3	F	-0.525
4	F	-0.528
5	F	-0.528
6	H	-0.429
7	H	-0.429

	x	y	z	Total
	-0.030	0.904	0.000	0.905
CHELPG
AIM
ESP

	x	y	z
x	5.466	-0.562	0.000
y	-0.562	6.492	0.000
z	0.000	0.000	5.024

<r²>	115.654
(<r²>)^1/2	10.754

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

using model chemistry: M06-2X/aug-cc-pVDZ

States and conformations

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