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	hartrees
Energy at 0K	-1310.973210
Energy at 298.15K
HF Energy	-1310.973210
Nuclear repulsion energy	489.166569

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	1112	1112	161.10	4.72	0.33	0.49
2	A	794	794	203.86	6.13	0.41	0.58
3	A	725	725	223.61	11.95	0.58	0.74
4	A	461	461	0.49	8.55	0.02	0.05
5	A	332	332	0.17	3.31	0.38	0.55
6	A	280	280	0.10	2.82	0.70	0.82
7	A	247	247	0.23	8.20	0.15	0.26
8	A	178	178	0.03	3.11	0.59	0.74
9	A	134	134	0.07	2.97	0.53	0.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.436	0.481	0.352
F2	0.525	0.694	1.664
Cl3	0.719	2.003	-0.486
Br4	1.785	-0.822	-0.142
I5	-1.548	-0.272	-0.073

	C1	F2	Cl3	Br4	I5
C1		1.3323	1.7593	1.9393	2.1647
F2	1.3323		2.5240	2.6729	2.8720
Cl3	1.7593	2.5240		3.0382	3.2379
Br4	1.9393	2.6729	3.0382		3.3792
I5	2.1647	2.8720	3.2379	3.3792

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Cl3	108.668	F2	C1	Br4	108.138
F2	C1	I5	108.054	Cl3	C1	Br4	110.367
Cl3	C1	I5	110.788	Br4	C1	I5	110.734

All results from a given calculation for CFClBrI (fluorochlorobromoiodomethane)

using model chemistry: mPW1PW91/cc-pVTZ-PP

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	0.036
2	F	-0.113
3	Cl	-0.034
4	Br	0.032
5	I	0.079

	x	y	z	Total
	-0.272	-0.223	-0.380	0.518
CHELPG
AIM
ESP

	x	y	z
x	13.513	0.187	-0.131
y	0.187	11.085	-0.301
z	-0.131	-0.301	8.151

<r²>	316.467
(<r²>)^1/2	17.790