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	hartrees
Energy at 0K	-679.833156
Energy at 298.15K	-679.836811
HF Energy	-679.833156
Nuclear repulsion energy	269.501586

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3114	3081	12.34
2	A'	1343	1329	73.49
3	A'	1120	1108	190.27
4	A'	823	815	157.24
5	A'	742	734	108.75
6	A'	508	502	81.98
7	A'	439	435	50.56
8	A'	324	321	42.09
9	A'	237	235	0.93
10	A"	3215	3182	5.73
11	A"	938	928	206.01
12	A"	797	789	1.64
13	A"	436	432	0.31
14	A"	346	342	14.26
15	A"	208	205	2.31

Atom	x (Å)	y (Å)	z (Å)
P1	-0.021	0.127	0.000
C2	-0.504	1.677	0.000
F3	1.488	-0.438	0.000
F4	-0.504	-0.693	1.266
F5	-0.504	-0.693	-1.266
H6	-0.495	2.227	-0.940
H7	-0.495	2.227	0.940

	P1	C2	F3	F4	F5	H6	H7
P1		1.6243	1.6112	1.5835	1.5835	2.3496	2.3496
C2	1.6243		2.9059	2.6871	2.6871	1.0891	1.0891
F3	1.6112	2.9059		2.3743	2.3743	3.4524	3.4524
F4	1.5835	2.6871	2.3743		2.5314	3.6596	2.9382
F5	1.5835	2.6871	2.3743	2.5314		2.9382	3.6596
H6	2.3496	1.0891	3.4524	3.6596	2.9382		1.8801
H7	2.3496	1.0891	3.4524	2.9382	3.6596	1.8801

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H6	118.648	P1	C2	H7	118.648
C2	P1	F3	127.827	C2	P1	F4	113.783
C2	P1	F5	113.783	F3	P1	F4	96.003
F3	P1	F5	96.003	F4	P1	F5	106.126
H6	C2	H7	119.351

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

using model chemistry: PBEPBEultrafine/6-311G*

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	1.246
2	C	-0.911
3	F	-0.293
4	F	-0.285
5	F	-0.285
6	H	0.264
7	H	0.264

	x	y	z	Total
	0.086	0.934	0.000	0.938
CHELPG
AIM
ESP

	x	y	z
x	3.989	-0.786	0.000
y	-0.786	5.720	0.000
z	0.000	0.000	4.087

<r²>	116.279
(<r²>)^1/2	10.783

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

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

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