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	hartrees
Energy at 0K	-679.850028
Energy at 298.15K	-679.853705
HF Energy	-679.850028
Nuclear repulsion energy	269.148350

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3208	3086	18.00
2	A'	1349	1298	69.25
3	A'	1133	1090	200.96
4	A'	849	817	152.56
5	A'	773	744	99.16
6	A'	502	483	58.10
7	A'	436	420	50.17
8	A'	322	310	35.13
9	A'	233	224	0.90
10	A"	3333	3207	10.72
11	A"	956	920	195.80
12	A"	802	772	0.46
13	A"	432	416	0.09
14	A"	342	329	14.90
15	A"	203	195	1.62

Atom	x (Å)	y (Å)	z (Å)
P1	-0.027	0.135	0.000
C2	-0.498	1.691	0.000
F3	1.480	-0.445	0.000
F4	-0.498	-0.701	1.266
F5	-0.498	-0.701	-1.266
H6	-0.482	2.223	-0.947
H7	-0.482	2.223	0.947

	P1	C2	F3	F4	F5	H6	H7
P1		1.6260	1.6146	1.5884	1.5884	2.3380	2.3380
C2	1.6260		2.9115	2.7058	2.7058	1.0864	1.0864
F3	1.6146	2.9115		2.3629	2.3629	3.4452	3.4452
F4	1.5884	2.7058	2.3629		2.5319	3.6668	2.9412
F5	1.5884	2.7058	2.3629	2.5319		2.9412	3.6668
H6	2.3380	1.0864	3.4452	3.6668	2.9412		1.8937
H7	2.3380	1.0864	3.4452	2.9412	3.6668	1.8937

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	C2	H6	117.698	P1	C2	H7	117.698
C2	P1	F3	127.909	C2	P1	F4	114.652
C2	P1	F5	114.652	F3	P1	F4	95.069
F3	P1	F5	95.069	F4	P1	F5	105.691
H6	C2	H7	121.274

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

using model chemistry: HSEh1PBE/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	1.931
2	C	0.281
3	F	-0.519
4	F	-0.525
5	F	-0.525
6	H	-0.321
7	H	-0.321

	x	y	z	Total
	-0.025	0.964	0.000	0.964
CHELPG
AIM
ESP

	x	y	z
x	5.683	-0.618	0.000
y	-0.618	6.731	0.000
z	0.000	0.000	5.191

<r²>	116.436
(<r²>)^1/2	10.791

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

using model chemistry: HSEh1PBE/aug-cc-pVDZ

States and conformations

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