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	hartrees
Energy at 0K	-680.158335
Energy at 298.15K	-680.162186
HF Energy	-680.158335
Nuclear repulsion energy	273.604232

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3241	3077	16.42
2	A'	1403	1332	85.51
3	A'	1176	1116	198.54
4	A'	919	873	174.87
5	A'	824	782	68.41
6	A'	549	521	98.03
7	A'	464	440	51.51
8	A'	363	345	40.26
9	A'	254	241	0.35
10	A"	3346	3177	7.21
11	A"	1021	969	213.61
12	A"	817	775	2.26
13	A"	450	427	0.01
14	A"	362	343	14.14
15	A"	198	188	0.97

Atom	x (Å)	y (Å)	z (Å)
P1	-0.024	0.122	0.000
C2	-0.490	1.663	0.000
F3	1.461	-0.416	0.000
F4	-0.490	-0.693	1.244
F5	-0.490	-0.693	-1.244
H6	-0.521	2.204	-0.935
H7	-0.521	2.204	0.935

	P1	C2	F3	F4	F5	H6	H7
P1		1.6100	1.5795	1.5587	1.5587	2.3356	2.3356
C2	1.6100		2.8513	2.6648	2.6648	1.0802	1.0802
F3	1.5795	2.8513		2.3303	2.3303	3.4159	3.4159
F4	1.5587	2.6648	2.3303		2.4878	3.6251	2.9140
F5	1.5587	2.6648	2.3303	2.4878		2.9140	3.6251
H6	2.3356	1.0802	3.4159	3.6251	2.9140		1.8691
H7	2.3356	1.0802	3.4159	2.9140	3.6251	1.8691

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H6	119.182	P1	C2	H7	119.182
C2	P1	F3	126.749	C2	P1	F4	114.476
C2	P1	F5	114.476	F3	P1	F4	95.898
F3	P1	F5	95.898	F4	P1	F5	105.883
H6	C2	H7	119.812

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

using model chemistry: B1B95/6-31G*

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	1.155
2	C	-0.710
3	F	-0.297
4	F	-0.289
5	F	-0.289
6	H	0.215
7	H	0.215

	x	y	z	Total
	0.095	0.605	0.000	0.613
CHELPG
AIM
ESP

	x	y	z
x	3.596	-0.666	0.000
y	-0.666	5.240	0.000
z	0.000	0.000	3.828

<r²>	112.814
(<r²>)^1/2	10.621

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

using model chemistry: B1B95/6-31G*

States and conformations

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