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	hartrees
Energy at 0K	-676.276770
Energy at 298.15K	-676.280624
HF Energy	-676.276770
Nuclear repulsion energy	270.984157

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3140	2994	13.43
2	A'	1392	1327	83.13
3	A'	1187	1132	175.82
4	A'	943	899	160.85
5	A'	813	775	42.74
6	A'	643	613	160.83
7	A'	448	427	41.22
8	A'	366	349	27.75
9	A'	259	247	0.15
10	A"	3232	3081	3.98
11	A"	1036	988	168.44
12	A"	820	782	5.79
13	A"	434	414	0.32
14	A"	357	341	11.08
15	A"	164	156	0.50

Atom	x (Å)	y (Å)	z (Å)
P1	-0.028	0.121	0.000
C2	-0.490	1.669	0.000
F3	1.483	-0.387	0.000
F4	-0.490	-0.710	1.257
F5	-0.490	-0.710	-1.257
H6	-0.583	2.221	-0.935
H7	-0.583	2.221	0.935

	P1	C2	F3	F4	F5	H6	H7
P1		1.6162	1.5932	1.5762	1.5762	2.3653	2.3653
C2	1.6162		2.8495	2.6910	2.6910	1.0900	1.0900
F3	1.5932	2.8495		2.3615	2.3615	3.4558	3.4558
F4	1.5762	2.6910	2.3615		2.5138	3.6615	2.9502
F5	1.5762	2.6910	2.3615	2.5138		2.9502	3.6615
H6	2.3653	1.0900	3.4558	3.6615	2.9502		1.8710
H7	2.3653	1.0900	3.4558	2.9502	3.6615	1.8710

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H6	120.620	P1	C2	H7	120.620
C2	P1	F3	125.211	C2	P1	F4	114.903
C2	P1	F5	114.903	F3	P1	F4	96.334
F3	P1	F5	96.334	F4	P1	F5	105.771
H6	C2	H7	118.237

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

using model chemistry: PBEPBE/3-21G*

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	1.108
2	C	-0.897
3	F	-0.229
4	F	-0.224
5	F	-0.224
6	H	0.234
7	H	0.234

	x	y	z	Total
	0.103	0.308	0.000	0.324
CHELPG
AIM
ESP

	x	y	z
x	2.911	-0.707	0.000
y	-0.707	4.870	0.000
z	0.000	0.000	3.470

<r²>	114.591
(<r²>)^1/2	10.705

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

using model chemistry: PBEPBE/3-21G*

States and conformations

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