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	hartrees
Energy at 0K	-680.209047
Energy at 298.15K	-680.212832
HF Energy	-680.209047
Nuclear repulsion energy	271.486224

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3210	3080	9.71
2	A'	1410	1352	56.48
3	A'	1153	1107	202.40
4	A'	891	855	161.68
5	A'	797	764	70.32
6	A'	545	522	86.69
7	A'	452	433	47.82
8	A'	342	328	40.02
9	A'	246	236	0.55
10	A"	3311	3177	3.49
11	A"	1002	961	200.20
12	A"	823	790	0.11
13	A"	450	432	0.31
14	A"	354	340	14.14
15	A"	205	196	1.17

Atom	x (Å)	y (Å)	z (Å)
P1	-0.022	0.124	0.000
C2	-0.496	1.674	0.000
F3	1.472	-0.434	0.000
F4	-0.496	-0.691	1.257
F5	-0.496	-0.691	-1.257
H6	-0.506	2.219	-0.935
H7	-0.506	2.219	0.935

	P1	C2	F3	F4	F5	H6	H7
P1		1.6210	1.5943	1.5710	1.5710	2.3454	2.3454
C2	1.6210		2.8836	2.6774	2.6774	1.0827	1.0827
F3	1.5943	2.8836		2.3495	2.3495	3.4388	3.4388
F4	1.5710	2.6774	2.3495		2.5139	3.6431	2.9275
F5	1.5710	2.6774	2.3495	2.5139		2.9275	3.6431
H6	2.3454	1.0827	3.4388	3.6431	2.9275		1.8701
H7	2.3454	1.0827	3.4388	2.9275	3.6431	1.8701

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H6	118.984	P1	C2	H7	118.984
C2	P1	F3	127.486	C2	P1	F4	114.021
C2	P1	F5	114.021	F3	P1	F4	95.847
F3	P1	F5	95.847	F4	P1	F5	106.283
H6	C2	H7	119.453

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

using model chemistry: TPSSh/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	1.143
2	C	-0.706
3	F	-0.290
4	F	-0.283
5	F	-0.283
6	H	0.210
7	H	0.210

	x	y	z	Total
	0.142	0.607	0.000	0.623
CHELPG
AIM
ESP

	x	y	z
x	3.720	-0.721	0.000
y	-0.721	5.408	0.000
z	0.000	0.000	3.950

<r²>	114.278
(<r²>)^1/2	10.690

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

using model chemistry: TPSSh/6-31G*

States and conformations

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