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	hartrees
Energy at 0K	-676.589334
Energy at 298.15K	-676.593079
HF Energy	-676.589334
Nuclear repulsion energy	264.329484

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3237	3123	20.17
2	A'	1429	1379	37.09
3	A'	1161	1120	176.90
4	A'	900	869	158.19
5	A'	774	747	30.44
6	A'	668	645	171.36
7	A'	413	398	47.15
8	A'	329	317	38.58
9	A'	234	225	0.19
10	A"	3346	3228	10.13
11	A"	1023	987	141.67
12	A"	882	851	0.52
13	A"	430	415	0.07
14	A"	336	324	22.37
15	A"	169	163	0.78

Atom	x (Å)	y (Å)	z (Å)
P1	-0.034	0.139	0.000
C2	-0.495	1.713	0.000
F3	1.507	-0.430	0.000
F4	-0.495	-0.720	1.301
F5	-0.495	-0.720	-1.301
H6	-0.589	2.239	-0.937
H7	-0.589	2.239	0.937

	P1	C2	F3	F4	F5	H6	H7
P1		1.6409	1.6417	1.6260	1.6260	2.3658	2.3658
C2	1.6409		2.9326	2.7596	2.7596	1.0781	1.0781
F3	1.6417	2.9326		2.4048	2.4048	3.5204	3.5204
F4	1.6260	2.7596	2.4048		2.6026	3.7112	2.9829
F5	1.6260	2.7596	2.4048	2.6026		2.9829	3.7112
H6	2.3658	1.0781	3.5204	3.7112	2.9829		1.8734
H7	2.3658	1.0781	3.5204	2.9829	3.7112	1.8734

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H6	119.495	P1	C2	H7	119.495
C2	P1	F3	126.600	C2	P1	F4	115.284
C2	P1	F5	115.284	F3	P1	F4	94.771
F3	P1	F5	94.771	F4	P1	F5	106.321
H6	C2	H7	120.636

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

using model chemistry: B3LYPultrafine/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	1.549
2	C	-1.067
3	F	-0.334
4	F	-0.331
5	F	-0.331
6	H	0.258
7	H	0.258

	x	y	z	Total
	-0.187	1.186	0.000	1.200
CHELPG
AIM
ESP

	x	y	z
x	3.027	-0.840	0.000
y	-0.840	5.220	0.000
z	0.000	0.000	3.508

<r²>	119.984
(<r²>)^1/2	10.954

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

using model chemistry: B3LYPultrafine/3-21G

States and conformations

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