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	hartrees
Energy at 0K	-680.193330
Energy at 298.15K	-680.196986
HF Energy	-680.193330
Nuclear repulsion energy	272.017214

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3115	3098	9.40
2	A'	1333	1325	47.85
3	A'	1113	1107	172.47
4	A'	853	848	124.49
5	A'	763	758	63.06
6	A'	481	478	34.39
7	A'	449	447	50.59
8	A'	323	321	40.55
9	A'	248	247	1.06
10	A"	3216	3199	3.00
11	A"	953	948	157.50
12	A"	785	780	0.00
13	A"	433	430	0.00
14	A"	348	346	10.76
15	A"	196	195	1.29

Atom	x (Å)	y (Å)	z (Å)
P1	-0.021	0.121	0.000
C2	-0.498	1.674	0.000
F3	1.473	-0.417	0.000
F4	-0.498	-0.697	1.247
F5	-0.498	-0.697	-1.247
H6	-0.486	2.222	-0.939
H7	-0.486	2.222	0.939

	P1	C2	F3	F4	F5	H6	H7
P1		1.6244	1.5883	1.5659	1.5659	2.3474	2.3474
C2	1.6244		2.8738	2.6786	2.6786	1.0873	1.0873
F3	1.5883	2.8738		2.3495	2.3495	3.4181	3.4181
F4	1.5659	2.6786	2.3495		2.4947	3.6465	2.9346
F5	1.5659	2.6786	2.3495	2.4947		2.9346	3.6465
H6	2.3474	1.0873	3.4181	3.6465	2.9346		1.8781
H7	2.3474	1.0873	3.4181	2.9346	3.6465	1.8781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H6	118.576	P1	C2	H7	118.576
C2	P1	F3	126.889	C2	P1	F4	114.185
C2	P1	F5	114.185	F3	P1	F4	96.295
F3	P1	F5	96.295	F4	P1	F5	105.607
H6	C2	H7	119.466

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

using model chemistry: BLYP/6-31G(2df,p)

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	0.359
2	C	-0.574
3	F	-0.031
4	F	-0.006
5	F	-0.006
6	H	0.129
7	H	0.129

	x	y	z	Total
	0.179	0.356	0.000	0.398
CHELPG
AIM
ESP

	x	y	z
x	4.318	-0.648	0.000
y	-0.648	5.899	0.000
z	0.000	0.000	4.463

<r²>	113.905
(<r²>)^1/2	10.673

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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