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	hartrees
Energy at 0K	-680.277594
Energy at 298.15K	-680.281230
HF Energy	-680.277594
Nuclear repulsion energy	267.881177

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	3090	15.57
2	A'	1351	1311	51.45
3	A'	1114	1081	211.16
4	A'	828	804	149.18
5	A'	753	730	107.42
6	A'	509	494	56.71
7	A'	431	418	46.76
8	A'	310	301	32.74
9	A'	228	221	1.09
10	A"	3304	3206	9.25
11	A"	941	913	191.50
12	A"	808	784	3.68
13	A"	430	417	0.10
14	A"	338	328	15.21
15	A"	204	198	1.92

Atom	x (Å)	y (Å)	z (Å)
P1	-0.026	0.136	0.000
C2	-0.501	1.697	0.000
F3	1.488	-0.451	0.000
F4	-0.501	-0.701	1.273
F5	-0.501	-0.701	-1.273
H6	-0.487	2.231	-0.946
H7	-0.487	2.231	0.946

	P1	C2	F3	F4	F5	H6	H7
P1		1.6314	1.6244	1.5962	1.5962	2.3443	2.3443
C2	1.6314		2.9276	2.7151	2.7151	1.0865	1.0865
F3	1.6244	2.9276		2.3753	2.3753	3.4626	3.4626
F4	1.5962	2.7151	2.3753		2.5466	3.6775	2.9505
F5	1.5962	2.7151	2.3753	2.5466		2.9505	3.6775
H6	2.3443	1.0865	3.4626	3.6775	2.9505		1.8920
H7	2.3443	1.0865	3.4626	2.9505	3.6775	1.8920

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H6	117.812	P1	C2	H7	117.812
C2	P1	F3	128.102	C2	P1	F4	114.536
C2	P1	F5	114.536	F3	P1	F4	95.039
F3	P1	F5	95.039	F4	P1	F5	105.825
H6	C2	H7	121.077

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

using model chemistry: B3LYP/aug-cc-pVDZ

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	1.848
2	C	0.606
3	F	-0.520
4	F	-0.523
5	F	-0.523
6	H	-0.444
7	H	-0.444

	x	y	z	Total
	-0.054	1.014	0.000	1.016
CHELPG
AIM
ESP

	x	y	z
x	5.789	-0.658	0.000
y	-0.658	6.871	0.000
z	0.000	0.000	5.272

<r²>	117.532
(<r²>)^1/2	10.841

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

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

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