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	hartrees
Energy at 0K	-679.732240
Energy at 298.15K	-679.735751
HF Energy	-679.732240
Nuclear repulsion energy	265.662187

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3116	3098	14.64
2	A'	1288	1281	68.60
3	A'	1100	1093	162.25
4	A'	827	822	143.38
5	A'	741	737	78.85
6	A'	474	471	49.97
7	A'	417	415	47.91
8	A'	296	294	45.50
9	A'	225	224	0.98
10	A"	3235	3216	10.23
11	A"	934	929	173.00
12	A"	775	771	0.33
13	A"	422	419	0.76
14	A"	325	323	14.31
15	A"	199	198	2.27

Atom	x (Å)	y (Å)	z (Å)
P1	-0.021	0.137	0.000
C2	-0.513	1.701	0.000
F3	1.505	-0.462	0.000
F4	-0.513	-0.700	1.285
F5	-0.513	-0.700	-1.285
H6	-0.453	2.244	-0.952
H7	-0.453	2.244	0.952

	P1	C2	F3	F4	F5	H6	H7
P1		1.6390	1.6398	1.6106	1.6106	2.3519	2.3519
C2	1.6390		2.9582	2.7229	2.7229	1.0977	1.0977
F3	1.6398	2.9582		2.4045	2.4045	3.4733	3.4733
F4	1.6106	2.7229	2.4045		2.5698	3.6978	2.9634
F5	1.6106	2.7229	2.4045	2.5698		2.9634	3.6978
H6	2.3519	1.0977	3.4733	3.6978	2.9634		1.9037
H7	2.3519	1.0977	3.4733	2.9634	3.6978	1.9037

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H6	117.115	P1	C2	H7	117.115
C2	P1	F3	128.903	C2	P1	F4	113.837
C2	P1	F5	113.837	F3	P1	F4	95.419
F3	P1	F5	95.419	F4	P1	F5	105.836
H6	C2	H7	120.255

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

using model chemistry: PBEPBE/cc-pVDZ

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	0.869
2	C	-0.374
3	F	-0.227
4	F	-0.213
5	F	-0.213
6	H	0.079
7	H	0.079

	x	y	z	Total
	0.168	0.893	0.000	0.908
CHELPG
AIM
ESP

	x	y	z
x	3.850	-0.862	0.000
y	-0.862	5.771	0.000
z	0.000	0.000	4.212

<r²>	118.328
(<r²>)^1/2	10.878

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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