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	hartrees
Energy at 0K	-680.269030
Energy at 298.15K	-680.272876
HF Energy	-680.269030
Nuclear repulsion energy	275.726461

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3206	3062	20.66
2	A'	1381	1319	98.59
3	A'	1173	1120	218.67
4	A'	914	873	183.11
5	A'	838	801	74.39
6	A'	503	481	55.96
7	A'	478	456	74.19
8	A'	377	360	53.96
9	A'	269	257	0.50
10	A"	3315	3166	12.34
11	A"	1003	958	214.75
12	A"	807	771	1.10
13	A"	442	422	1.49
14	A"	366	350	14.66
15	A"	161	154	0.64

Atom	x (Å)	y (Å)	z (Å)
P1	-0.025	0.118	0.000
C2	-0.486	1.659	0.000
F3	1.454	-0.388	0.000
F4	-0.486	-0.701	1.225
F5	-0.486	-0.701	-1.225
H6	-0.522	2.189	-0.937
H7	-0.522	2.189	0.937

	P1	C2	F3	F4	F5	H6	H7
P1		1.6078	1.5633	1.5443	1.5443	2.3259	2.3259
C2	1.6078		2.8197	2.6590	2.6590	1.0767	1.0767
F3	1.5633	2.8197		2.3154	2.3154	3.3790	3.3790
F4	1.5443	2.6590	2.3154		2.4508	3.6091	2.9043
F5	1.5443	2.6590	2.3154	2.4508		2.9043	3.6091
H6	2.3259	1.0767	3.3790	3.6091	2.9043		1.8733
H7	2.3259	1.0767	3.3790	2.9043	3.6091	1.8733

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H6	118.753	P1	C2	H7	118.753
C2	P1	F3	125.534	C2	P1	F4	115.021
C2	P1	F5	115.021	F3	P1	F4	96.331
F3	P1	F5	96.331	F4	P1	F5	105.028
H6	C2	H7	120.893

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

using model chemistry: M06-2X/cc-pVTZ

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	0.990
2	C	-0.667
3	F	-0.230
4	F	-0.213
5	F	-0.213
6	H	0.166
7	H	0.166

	x	y	z	Total
	0.082	0.427	0.000	0.435
CHELPG
AIM
ESP

	x	y	z
x	4.275	-0.559	0.000
y	-0.559	5.648	0.000
z	0.000	0.000	4.295

<r²>	112.028
(<r²>)^1/2	10.584

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

using model chemistry: M06-2X/cc-pVTZ

States and conformations

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