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	hartrees
Energy at 0K	-677.909009
Energy at 298.15K	-677.912679
HF Energy	-677.909009
Nuclear repulsion energy	274.577365

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3120	3091	27.14
2	A'	1299	1286	126.36
3	A'	1131	1120	158.54
4	A'	872	863	149.74
5	A'	795	787	80.34
6	A'	478	473	49.93
7	A'	450	446	59.51
8	A'	342	339	38.40
9	A'	247	245	0.51
10	A"	3230	3200	17.77
11	A"	968	959	189.19
12	A"	761	754	1.42
13	A"	429	425	0.39
14	A"	343	340	9.93
15	A"	178	176	0.93

Atom	x (Å)	y (Å)	z (Å)
P1	-0.027	0.120	0.000
C2	-0.487	1.661	0.000
F3	1.457	-0.402	0.000
F4	-0.487	-0.697	1.236
F5	-0.487	-0.697	-1.236
H6	-0.514	2.197	-0.945
H7	-0.514	2.197	0.945

	P1	C2	F3	F4	F5	H6	H7
P1		1.6075	1.5730	1.5514	1.5514	2.3332	2.3332
C2	1.6075		2.8344	2.6617	2.6617	1.0871	1.0871
F3	1.5730	2.8344		2.3225	2.3225	3.3963	3.3963
F4	1.5514	2.6617	2.3225		2.4714	3.6238	2.9087
F5	1.5514	2.6617	2.3225	2.4714		2.9087	3.6238
H6	2.3332	1.0871	3.3963	3.6238	2.9087		1.8900
H7	2.3332	1.0871	3.3963	2.9087	3.6238	1.8900

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H6	118.691	P1	C2	H7	118.691
C2	P1	F3	126.039	C2	P1	F4	114.816
C2	P1	F5	114.816	F3	P1	F4	96.029
F3	P1	F5	96.029	F4	P1	F5	105.590
H6	C2	H7	120.761

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

using model chemistry: LSDA/aug-cc-pVTZ

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	1.710
2	C	-1.149
3	F	-0.449
4	F	-0.431
5	F	-0.431
6	H	0.375
7	H	0.375

	x	y	z	Total
	0.018	0.548	0.000	0.548
CHELPG
AIM
ESP

	x	y	z
x	5.816	-0.495	0.000
y	-0.495	6.823	0.000
z	0.000	0.000	5.379

<r²>	112.792
(<r²>)^1/2	10.620

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

using model chemistry: LSDA/aug-cc-pVTZ

States and conformations

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