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	hartrees
Energy at 0K	-7487.298928
Energy at 298.15K
HF Energy	-7487.298928
Nuclear repulsion energy	410.891925

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3187	3043	2.10	81.89	0.28	0.44
2	A	1335	1275	9.12	7.49	0.75	0.86
3	A	1236	1180	83.45	6.73	0.45	0.62
4	A	1103	1053	119.66	2.34	0.69	0.82
5	A	717	685	211.30	5.54	0.75	0.85
6	A	597	570	40.92	16.82	0.16	0.28
7	A	387	370	1.02	4.81	0.31	0.47
8	A	256	245	0.30	4.40	0.43	0.61
9	A	190	181	0.06	6.02	0.48	0.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.999	0.477	0.432
H2	1.075	0.592	1.508
F3	1.290	1.663	-0.213
Cl4	2.161	-0.772	-0.074
I5	-1.045	-0.100	-0.018

	C1	H2	F3	Cl4	I5
C1		1.0849	1.3806	1.7789	2.1712
H2	1.0849		2.0381	2.3532	2.7024
F3	1.3806	2.0381		2.5896	2.9323
Cl4	1.7789	2.3532	2.5896		3.2761
I5	2.1712	2.7024	2.9323	3.2761

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.940	H2	C1	Cl4	108.047
H2	C1	I5	107.440	F3	C1	Cl4	109.449
F3	C1	I5	109.272	Cl4	C1	I5	111.682

All results from a given calculation for CHFClI (fluorochloroiodomethane)

using model chemistry: B1B95/3-21G*

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	C	-0.164
2	H	0.298
3	F	-0.257
4	Cl	0.026
5	I	0.098

	x	y	z	Total
	-0.452	-0.150	1.321	1.404
CHELPG
AIM
ESP

	x	y	z
x	9.592	-0.380	0.123
y	-0.380	5.886	0.263
z	0.123	0.263	4.951

<r²>	232.666
(<r²>)^1/2	15.253