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	hartrees
Energy at 0K	-676.171094
Energy at 298.15K	-676.174889
HF Energy	-676.171094
Nuclear repulsion energy	265.201552

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3259	3139	26.08
2	A'	1428	1376	49.32
3	A'	1183	1140	179.75
4	A'	920	886	169.70
5	A'	791	762	29.51
6	A'	692	667	194.74
7	A'	416	401	49.48
8	A'	340	328	37.58
9	A'	235	227	0.20
10	A"	3371	3247	14.69
11	A"	1038	1000	152.10
12	A"	890	857	0.01
13	A"	431	415	0.04
14	A"	342	329	22.71
15	A"	167	161	0.67

Atom	x (Å)	y (Å)	z (Å)
P1	-0.035	0.138	0.000
C2	-0.491	1.709	0.000
F3	1.500	-0.426	0.000
F4	-0.491	-0.720	1.297
F5	-0.491	-0.720	-1.297
H6	-0.593	2.233	-0.937
H7	-0.593	2.233	0.937

	P1	C2	F3	F4	F5	H6	H7
P1		1.6357	1.6351	1.6208	1.6208	2.3620	2.3620
C2	1.6357		2.9194	2.7536	2.7536	1.0788	1.0788
F3	1.6351	2.9194		2.3947	2.3947	3.5113	3.5113
F4	1.6208	2.7536	2.3947		2.5933	3.7046	2.9769
F5	1.6208	2.7536	2.3947	2.5933		2.9769	3.7046
H6	2.3620	1.0788	3.5113	3.7046	2.9769		1.8749
H7	2.3620	1.0788	3.5113	2.9769	3.7046	1.8749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H6	119.528	P1	C2	H7	119.528
C2	P1	F3	126.392	C2	P1	F4	115.463
C2	P1	F5	115.463	F3	P1	F4	94.694
F3	P1	F5	94.694	F4	P1	F5	106.258
H6	C2	H7	120.672

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

using model chemistry: HSEh1PBE/3-21G

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	1.598
2	C	-1.144
3	F	-0.344
4	F	-0.340
5	F	-0.340
6	H	0.286
7	H	0.286

	x	y	z	Total
	-0.225	1.220	0.000	1.240
CHELPG
AIM
ESP

	x	y	z
x	2.982	-0.813	0.000
y	-0.813	5.157	0.000
z	0.000	0.000	3.460

<r²>	119.345
(<r²>)^1/2	10.925

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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