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	hartrees
Energy at 0K	-680.202892
Energy at 298.15K	-680.206740
HF Energy	-680.202892
Nuclear repulsion energy	276.760847

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3225	3089	15.65
2	A'	1371	1313	90.34
3	A'	1171	1122	178.03
4	A'	922	883	146.47
5	A'	832	797	58.44
6	A'	502	481	44.82
7	A'	474	454	63.79
8	A'	371	355	46.12
9	A'	268	256	0.53
10	A"	3337	3196	6.84
11	A"	1016	973	180.33
12	A"	785	752	3.15
13	A"	449	430	0.29
14	A"	362	347	11.42
15	A"	185	177	0.70

Atom	x (Å)	y (Å)	z (Å)
P1	-0.024	0.118	0.000
C2	-0.485	1.653	0.000
F3	1.446	-0.394	0.000
F4	-0.485	-0.695	1.221
F5	-0.485	-0.695	-1.221
H6	-0.508	2.190	-0.935
H7	-0.508	2.190	0.935

	P1	C2	F3	F4	F5	H6	H7
P1		1.6029	1.5565	1.5380	1.5380	2.3242	2.3242
C2	1.6029		2.8141	2.6468	2.6468	1.0781	1.0781
F3	1.5565	2.8141		2.3046	2.3046	3.3718	3.3718
F4	1.5380	2.6468	2.3046		2.4428	3.6018	2.8995
F5	1.5380	2.6468	2.3046	2.4428		2.8995	3.6018
H6	2.3242	1.0781	3.3718	3.6018	2.8995		1.8690
H7	2.3242	1.0781	3.3718	2.8995	3.6018	1.8690

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H6	118.896	P1	C2	H7	118.896
C2	P1	F3	125.922	C2	P1	F4	114.834
C2	P1	F5	114.834	F3	P1	F4	96.275
F3	P1	F5	96.275	F4	P1	F5	105.151
H6	C2	H7	120.181

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

using model chemistry: B1B95/6-31G(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	0.491
2	C	-0.647
3	F	-0.072
4	F	-0.047
5	F	-0.047
6	H	0.161
7	H	0.161

	x	y	z	Total
	0.141	0.309	0.000	0.339
CHELPG
AIM
ESP

	x	y	z
x	4.062	-0.557	0.000
y	-0.557	5.527	0.000
z	0.000	0.000	4.205

<r²>	110.611
(<r²>)^1/2	10.517

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

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

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