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	hartrees
Energy at 0K	-9989.235242
Energy at 298.15K
HF Energy	-9989.235242
Nuclear repulsion energy	885.629030

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	1291	1140	136.82	1.85	0.45	0.62
2	A	817	722	216.45	4.69	0.43	0.60
3	A	775	684	240.81	7.12	0.74	0.85
4	A	456	403	9.43	7.87	0.02	0.03
5	A	342	302	0.67	3.52	0.72	0.84
6	A	295	260	1.08	3.97	0.73	0.84
7	A	244	215	0.93	7.27	0.26	0.42
8	A	176	155	0.84	4.17	0.68	0.81
9	A	142	125	0.16	4.14	0.66	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.446	0.431	0.397
F2	0.557	0.682	1.733
Cl3	0.747	2.073	-0.494
Br4	1.828	-0.843	-0.157
I5	-1.591	-0.273	-0.078

	C1	F2	Cl3	Br4	I5
C1		1.3639	1.8924	1.9592	2.2075
F2	1.3639		2.6328	2.7409	2.9673
Cl3	1.8924	2.6328		3.1284	3.3385
Br4	1.9592	2.7409	3.1284		3.4673
I5	2.2075	2.9673	3.3385	3.4673

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Cl3	106.779	F2	C1	Br4	109.842
F2	C1	I5	110.125	Cl3	C1	Br4	108.618
Cl3	C1	I5	108.791	Br4	C1	I5	112.503

All results from a given calculation for CFClBrI (fluorochlorobromoiodomethane)

using model chemistry: HSEh1PBE/STO-3G

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	0.038
2	F	-0.017
3	Cl	-0.148
4	Br	0.056
5	I	0.071

	x	y	z	Total
	0.008	-1.088	1.064	1.522
CHELPG
AIM
ESP

	x	y	z
x	6.668	0.317	0.041
y	0.317	4.466	-0.176
z	0.041	-0.176	2.044

<r²>	445.628
(<r²>)^1/2	21.110