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	hartrees
Energy at 0K	-3470.152316
Energy at 298.15K
HF Energy	-3470.152316
Nuclear repulsion energy	592.072858

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	1102	1053	162.96	6.61	0.35	0.52
2	A	800	764	190.33	9.00	0.46	0.63
3	A	747	713	201.26	15.42	0.64	0.78
4	A	461	440	0.37	8.34	0.03	0.05
5	A	335	320	0.08	3.23	0.40	0.57
6	A	284	271	0.18	2.74	0.71	0.83
7	A	251	239	0.31	7.47	0.15	0.26
8	A	181	173	0.03	2.91	0.62	0.76
9	A	138	131	0.10	2.66	0.55	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.428	0.477	0.351
F2	0.521	0.692	1.666
Cl3	0.712	2.005	-0.485
Br4	1.787	-0.819	-0.142
I5	-1.546	-0.274	-0.074

	C1	F2	Cl3	Br4	I5
C1		1.3355	1.7648	1.9415	2.1543
F2	1.3355		2.5271	2.6751	2.8689
Cl3	1.7648	2.5271		3.0410	3.2344
Br4	1.9415	2.6751	3.0410		3.3778
I5	2.1543	2.8689	3.2344	3.3778

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Cl3	108.409	F2	C1	Br4	108.011
F2	C1	I5	108.289	Cl3	C1	Br4	110.177
Cl3	C1	I5	110.846	Br4	C1	I5	111.008

All results from a given calculation for CFClBrI (fluorochlorobromoiodomethane)

using model chemistry: wB97X-D/Def2TZVPP

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	0.102
2	F	-0.120
3	Cl	-0.022
4	Br	-0.015
5	I	0.054

	x	y	z	Total
	-0.466	-0.270	-0.433	0.691
CHELPG
AIM
ESP

	x	y	z
x	13.702	0.198	-0.081
y	0.198	11.181	-0.235
z	-0.081	-0.235	8.337

<r²>	355.347
(<r²>)^1/2	18.851