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	hartrees
Energy at 0K	-679.752447
Energy at 298.15K	-679.756095
HF Energy	-679.752447
Nuclear repulsion energy	272.721352

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3134	3102	13.60
2	A'	1319	1305	68.54
3	A'	1123	1111	158.36
4	A'	865	856	125.38
5	A'	774	766	60.40
6	A'	473	468	29.23
7	A'	447	442	57.05
8	A'	327	324	45.92
9	A'	250	247	0.78
10	A"	3242	3209	5.90
11	A"	962	952	158.00
12	A"	769	761	0.68
13	A"	431	427	0.00
14	A"	346	342	9.83
15	A"	190	188	1.34

Atom	x (Å)	y (Å)	z (Å)
P1	-0.022	0.120	0.000
C2	-0.497	1.671	0.000
F3	1.468	-0.413	0.000
F4	-0.497	-0.697	1.244
F5	-0.497	-0.697	-1.244
H6	-0.483	2.217	-0.941
H7	-0.483	2.217	0.941

	P1	C2	F3	F4	F5	H6	H7
P1		1.6213	1.5831	1.5617	1.5617	2.3438	2.3438
C2	1.6213		2.8642	2.6739	2.6739	1.0884	1.0884
F3	1.5831	2.8642		2.3426	2.3426	3.4074	3.4074
F4	1.5617	2.6739	2.3426		2.4874	3.6415	2.9287
F5	1.5617	2.6739	2.3426	2.4874		2.9287	3.6415
H6	2.3438	1.0884	3.4074	3.6415	2.9287		1.8828
H7	2.3438	1.0884	3.4074	2.9287	3.6415	1.8828

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H6	118.427	P1	C2	H7	118.427
C2	P1	F3	126.716	C2	P1	F4	114.278
C2	P1	F5	114.278	F3	P1	F4	96.300
F3	P1	F5	96.300	F4	P1	F5	105.571
H6	C2	H7	119.754

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

using model chemistry: PBEPBE/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	0.351
2	C	-0.619
3	F	-0.033
4	F	-0.007
5	F	-0.007
6	H	0.158
7	H	0.158

	x	y	z	Total
	0.198	0.330	0.000	0.384
CHELPG
AIM
ESP

	x	y	z
x	4.315	-0.628	0.000
y	-0.628	5.886	0.000
z	0.000	0.000	4.463

<r²>	113.276
(<r²>)^1/2	10.643

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

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

States and conformations

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