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	hartrees
Energy at 0K	-680.217646
Energy at 298.15K	-680.221460
HF Energy	-680.217646
Nuclear repulsion energy	271.871587

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3207	3081	13.66
2	A'	1389	1334	63.96
3	A'	1151	1106	202.09
4	A'	896	861	165.43
5	A'	801	770	68.91
6	A'	539	518	83.67
7	A'	458	440	48.83
8	A'	351	337	38.71
9	A'	251	241	0.54
10	A"	3312	3182	5.24
11	A"	1001	962	202.19
12	A"	815	784	0.53
13	A"	446	428	0.01
14	A"	357	343	14.46
15	A"	203	195	1.07

Atom	x (Å)	y (Å)	z (Å)
P1	-0.024	0.123	0.000
C2	-0.494	1.671	0.000
F3	1.473	-0.418	0.000
F4	-0.494	-0.696	1.253
F5	-0.494	-0.696	-1.253
H6	-0.517	2.211	-0.936
H7	-0.517	2.211	0.936

	P1	C2	F3	F4	F5	H6	H7
P1		1.6181	1.5913	1.5690	1.5690	2.3415	2.3415
C2	1.6181		2.8695	2.6776	2.6776	1.0813	1.0813
F3	1.5913	2.8695		2.3491	2.3491	3.4281	3.4281
F4	1.5690	2.6776	2.3491		2.5067	3.6392	2.9241
F5	1.5690	2.6776	2.3491	2.5067		2.9241	3.6392
H6	2.3415	1.0813	3.4281	3.6392	2.9241		1.8723
H7	2.3415	1.0813	3.4281	2.9241	3.6392	1.8723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H6	118.978	P1	C2	H7	118.978
C2	P1	F3	126.786	C2	P1	F4	114.302
C2	P1	F5	114.302	F3	P1	F4	96.025
F3	P1	F5	96.025	F4	P1	F5	106.033
H6	C2	H7	119.952

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

using model chemistry: B3LYPultrafine/6-31G**

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	1.125
2	C	-0.561
3	F	-0.291
4	F	-0.286
5	F	-0.286
6	H	0.150
7	H	0.150

	x	y	z	Total
	0.104	0.591	0.000	0.600
CHELPG
AIM
ESP

	x	y	z
x	3.684	-0.691	0.000
y	-0.691	5.355	0.000
z	0.000	0.000	3.916

<r²>	114.092
(<r²>)^1/2	10.681

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

using model chemistry: B3LYPultrafine/6-31G**

States and conformations

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