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	hartrees
Energy at 0K	-676.589336
Energy at 298.15K	-676.593084
HF Energy	-676.589336
Nuclear repulsion energy	264.331999

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3238	3124	20.17
2	A'	1431	1380	37.07
3	A'	1161	1120	176.71
4	A'	899	868	158.01
5	A'	774	747	30.76
6	A'	669	646	171.08
7	A'	412	398	46.94
8	A'	328	316	38.61
9	A'	233	225	0.20
10	A"	3347	3229	10.13
11	A"	1024	988	141.43
12	A"	883	852	0.63
13	A"	432	417	0.10
14	A"	338	326	22.50
15	A"	170	164	0.73

Atom	x (Å)	y (Å)	z (Å)
P1	-0.034	0.139	0.000
C2	-0.495	1.713	0.000
F3	1.506	-0.431	0.000
F4	-0.495	-0.720	1.302
F5	-0.495	-0.720	-1.302
H6	-0.588	2.239	-0.937
H7	-0.588	2.239	0.937

	P1	C2	F3	F4	F5	H6	H7
P1		1.6408	1.6417	1.6261	1.6261	2.3656	2.3656
C2	1.6408		2.9329	2.7595	2.7595	1.0782	1.0782
F3	1.6417	2.9329		2.4042	2.4042	3.5204	3.5204
F4	1.6261	2.7595	2.4042		2.6037	3.7112	2.9824
F5	1.6261	2.7595	2.4042	2.6037		2.9824	3.7112
H6	2.3656	1.0782	3.5204	3.7112	2.9824		1.8735
H7	2.3656	1.0782	3.5204	2.9824	3.7112	1.8735

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H6	119.483	P1	C2	H7	119.483
C2	P1	F3	126.632	C2	P1	F4	115.275
C2	P1	F5	115.275	F3	P1	F4	94.738
F3	P1	F5	94.738	F4	P1	F5	106.378
H6	C2	H7	120.653

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

using model chemistry: B3LYP/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	1.549
2	C	-1.067
3	F	-0.334
4	F	-0.331
5	F	-0.331
6	H	0.258
7	H	0.258

	x	y	z	Total
	-0.187	1.188	0.000	1.203
CHELPG
AIM
ESP

	x	y	z
x	3.025	-0.840	0.000
y	-0.840	5.221	0.000
z	0.000	0.000	3.509

<r²>	119.982
(<r²>)^1/2	10.954

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

using model chemistry: B3LYP/3-21G

States and conformations

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