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	hartrees
Energy at 0K	-679.708985
Energy at 298.15K	-679.712639
HF Energy	-679.708985
Nuclear repulsion energy	269.428833

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3147	3102	13.81
2	A'	1352	1333	63.25
3	A'	1124	1108	173.40
4	A'	864	852	148.83
5	A'	768	757	68.11
6	A'	513	506	80.84
7	A'	437	431	42.83
8	A'	326	322	38.37
9	A'	238	234	0.51
10	A"	3248	3202	5.44
11	A"	972	958	184.12
12	A"	796	785	0.15
13	A"	436	430	0.46
14	A"	342	337	11.59
15	A"	202	199	1.62

Atom	x (Å)	y (Å)	z (Å)
P1	-0.023	0.124	0.000
C2	-0.501	1.682	0.000
F3	1.485	-0.435	0.000
F4	-0.501	-0.694	1.269
F5	-0.501	-0.694	-1.269
H6	-0.500	2.230	-0.942
H7	-0.500	2.230	0.942

	P1	C2	F3	F4	F5	H6	H7
P1		1.6297	1.6080	1.5835	1.5835	2.3565	2.3565
C2	1.6297		2.9027	2.6932	2.6932	1.0903	1.0903
F3	1.6080	2.9027		2.3711	2.3711	3.4544	3.4544
F4	1.5835	2.6932	2.3711		2.5373	3.6660	2.9425
F5	1.5835	2.6932	2.3711	2.5373		2.9425	3.6660
H6	2.3565	1.0903	3.4544	3.6660	2.9425		1.8844
H7	2.3565	1.0903	3.4544	2.9425	3.6660	1.8844

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H6	118.733	P1	C2	H7	118.733
C2	P1	F3	127.416	C2	P1	F4	113.890
C2	P1	F5	113.890	F3	P1	F4	95.963
F3	P1	F5	95.963	F4	P1	F5	106.482
H6	C2	H7	119.575

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

using model chemistry: PBEPBE/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	1.013
2	C	-0.662
3	F	-0.257
4	F	-0.252
5	F	-0.252
6	H	0.204
7	H	0.204

	x	y	z	Total
	0.158	0.614	0.000	0.634
CHELPG
AIM
ESP

	x	y	z
x	3.843	-0.742	0.000
y	-0.742	5.601	0.000
z	0.000	0.000	4.098

<r²>	115.624
(<r²>)^1/2	10.753

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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