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	hartrees
Energy at 0K	-680.360261
Energy at 298.15K	-680.363854
HF Energy	-680.360261
Nuclear repulsion energy	269.677776

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3107	3097	12.28
2	A'	1332	1327	43.23
3	A'	1087	1083	213.88
4	A'	804	802	137.91
5	A'	733	730	106.75
6	A'	488	486	45.90
7	A'	439	437	48.39
8	A'	312	311	32.44
9	A'	237	236	1.25
10	A"	3205	3194	6.08
11	A"	917	914	181.16
12	A"	791	788	6.45
13	A"	426	425	0.04
14	A"	339	338	12.21
15	A"	195	194	1.76

Atom	x (Å)	y (Å)	z (Å)
P1	-0.024	0.125	0.000
C2	-0.501	1.684	0.000
F3	1.488	-0.424	0.000
F4	-0.501	-0.700	1.261
F5	-0.501	-0.700	-1.261
H6	-0.495	2.224	-0.940
H7	-0.495	2.224	0.940

	P1	C2	F3	F4	F5	H6	H7
P1		1.6308	1.6088	1.5809	1.5809	2.3479	2.3479
C2	1.6308		2.8986	2.6976	2.6976	1.0839	1.0839
F3	1.6088	2.8986		2.3717	2.3717	3.4393	3.4393
F4	1.5809	2.6976	2.3717		2.5225	3.6603	2.9422
F5	1.5809	2.6976	2.3717	2.5225		2.9422	3.6603
H6	2.3479	1.0839	3.4393	3.6603	2.9422		1.8796
H7	2.3479	1.0839	3.4393	2.9422	3.6603	1.8796

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H6	118.341	P1	C2	H7	118.341
C2	P1	F3	126.950	C2	P1	F4	114.258
C2	P1	F5	114.258	F3	P1	F4	96.067
F3	P1	F5	96.067	F4	P1	F5	105.839
H6	C2	H7	120.236

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

using model chemistry: BLYP/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	2.009
2	C	-1.131
3	F	-0.524
4	F	-0.504
5	F	-0.504
6	H	0.327
7	H	0.327

	x	y	z	Total
	0.018	0.664	0.000	0.664
CHELPG
AIM
ESP

	x	y	z
x	6.119	-0.600	0.000
y	-0.600	7.105	0.000
z	0.000	0.000	5.541

<r²>	116.399
(<r²>)^1/2	10.789

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

using model chemistry: BLYP/aug-cc-pVTZ

States and conformations

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