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	hartrees
Energy at 0K	-679.789587
Energy at 298.15K	-679.793423
HF Energy	-679.789587
Nuclear repulsion energy	276.186731

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3220	3081	16.39
2	A'	1369	1310	89.32
3	A'	1167	1117	178.47
4	A'	918	878	145.20
5	A'	827	792	57.54
6	A'	498	477	43.07
7	A'	473	452	65.02
8	A'	370	354	48.58
9	A'	267	256	0.59
10	A"	3331	3188	7.85
11	A"	1011	968	179.13
12	A"	788	754	2.98
13	A"	447	428	0.28
14	A"	363	347	11.19
15	A"	183	175	0.76

Atom	x (Å)	y (Å)	z (Å)
P1	-0.024	0.116	0.000
C2	-0.486	1.655	0.000
F3	1.450	-0.392	0.000
F4	-0.486	-0.696	1.225
F5	-0.486	-0.696	-1.225
H6	-0.512	2.193	-0.937
H7	-0.512	2.193	0.937

	P1	C2	F3	F4	F5	H6	H7
P1		1.6068	1.5593	1.5408	1.5408	2.3300	2.3300
C2	1.6068		2.8180	2.6512	2.6512	1.0805	1.0805
F3	1.5593	2.8180		2.3111	2.3111	3.3782	3.3782
F4	1.5408	2.6512	2.3111		2.4499	3.6084	2.9035
F5	1.5408	2.6512	2.3111	2.4499		2.9035	3.6084
H6	2.3300	1.0805	3.3782	3.6084	2.9035		1.8737
H7	2.3300	1.0805	3.3782	2.9035	3.6084	1.8737

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H6	118.922	P1	C2	H7	118.922
C2	P1	F3	125.756	C2	P1	F4	114.751
C2	P1	F5	114.751	F3	P1	F4	96.405
F3	P1	F5	96.405	F4	P1	F5	105.313
H6	C2	H7	120.225

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

using model chemistry: PBE1PBE/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	0.503
2	C	-0.681
3	F	-0.074
4	F	-0.049
5	F	-0.049
6	H	0.175
7	H	0.175

	x	y	z	Total
	0.152	0.252	0.000	0.295
CHELPG
AIM
ESP

	x	y	z
x	4.099	-0.557	0.000
y	-0.557	5.553	0.000
z	0.000	0.000	4.224

<r²>	111.046
(<r²>)^1/2	10.538

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

using model chemistry: PBE1PBE/6-31G(2df,p)

States and conformations

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