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	hartrees
Energy at 0K	-85.983388
Energy at 298.15K	-85.987045
HF Energy	-85.983388
Nuclear repulsion energy	102.483901

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	3053	7.50
2	A'	1373	1331	43.84
3	A'	1090	1057	226.86
4	A'	830	805	156.59
5	A'	748	725	110.30
6	A'	507	491	71.69
7	A'	445	432	56.08
8	A'	313	303	43.67
9	A'	233	226	2.11
10	A"	3259	3159	1.76
11	A"	951	921	203.28
12	A"	821	796	7.78
13	A"	439	425	0.45
14	A"	341	331	18.33
15	A"	215	208	2.11

Atom	x (Å)	y (Å)	z (Å)
P1	-0.015	0.131	0.000
C2	-0.510	1.701	0.000
F3	1.485	-0.468	0.000
F4	-0.510	-0.692	1.262
F5	-0.510	-0.692	-1.262
H6	-0.449	2.243	-0.939
H7	-0.449	2.243	0.939

	P1	C2	F3	F4	F5	H6	H7
P1		1.6458	1.6153	1.5857	1.5857	2.3518	2.3518
C2	1.6458		2.9463	2.7051	2.7051	1.0863	1.0863
F3	1.6153	2.9463		2.3710	2.3710	3.4596	3.4596
F4	1.5857	2.7051	2.3710		2.5243	3.6693	2.9532
F5	1.5857	2.7051	2.3710	2.5243		2.9532	3.6693
H6	2.3518	1.0863	3.4596	3.6693	2.9532		1.8786
H7	2.3518	1.0863	3.4596	2.9532	3.6693	1.8786

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H6	117.338	P1	C2	H7	117.338
C2	P1	F3	129.229	C2	P1	F4	113.661
C2	P1	F5	113.661	F3	P1	F4	95.579
F3	P1	F5	95.579	F4	P1	F5	105.495
H6	C2	H7	119.696

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

using model chemistry: B3LYP/CEP-121G*

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	0.770
2	C	-0.534
3	F	-0.219
4	F	-0.208
5	F	-0.208
6	H	0.199
7	H	0.199

	x	y	z	Total
	0.231	0.886	0.000	0.916
CHELPG
AIM
ESP

	x	y	z
x	4.568	-0.814	0.000
y	-0.814	6.015	0.000
z	0.000	0.000	4.376

<r²>	95.639
(<r²>)^1/2	9.780

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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