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	hartrees
Energy at 0K	-10046.154240
Energy at 298.15K
HF Energy	-10046.154240
Nuclear repulsion energy	874.736394

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	1094	1084	151.37	1.21	0.67	0.80
2	A	672	666	286.11	2.57	0.55	0.71
3	A	629	624	283.92	4.57	0.50	0.67
4	A	375	371	6.22	10.84	0.05	0.10
5	A	296	293	1.69	5.90	0.75	0.85
6	A	259	256	0.51	5.61	0.75	0.86
7	A	220	218	0.08	12.53	0.25	0.41
8	A	161	159	0.13	7.20	0.67	0.80
9	A	127	126	0.04	6.93	0.65	0.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.439	0.439	0.399
F2	0.537	0.678	1.747
Cl3	0.750	2.109	-0.490
Br4	1.859	-0.849	-0.156
I5	-1.609	-0.281	-0.081

	C1	F2	Cl3	Br4	I5
C1		1.3732	1.9171	1.9962	2.2238
F2	1.3732		2.6643	2.7759	2.9783
Cl3	1.9171	2.6643		3.1769	3.3832
Br4	1.9962	2.7759	3.1769		3.5158
I5	2.2238	2.9783	3.3832	3.5158

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Cl3	106.984	F2	C1	Br4	109.556
F2	C1	I5	109.508	Cl3	C1	Br4	108.537
Cl3	C1	I5	109.354	Br4	C1	I5	112.734

All results from a given calculation for CFClBrI (fluorochlorobromoiodomethane)

using model chemistry: PBEPBEultrafine/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	-0.360
2	F	-0.166
3	Cl	0.060
4	Br	0.201
5	I	0.265

	x	y	z	Total
	-0.450	-1.173	-0.046	1.257
CHELPG
AIM
ESP

	x	y	z
x	11.331	0.334	-0.138
y	0.334	8.476	-0.362
z	-0.138	-0.362	4.459

<r²>	458.890
(<r²>)^1/2	21.422