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	hartrees
Energy at 0K	-1310.931804
Energy at 298.15K
HF Energy	-1310.931804
Nuclear repulsion energy	484.028263

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	1077	1077	162.83	5.10	0.33	0.50
2	A	752	752	207.89	6.63	0.43	0.61
3	A	690	690	228.79	11.86	0.60	0.75
4	A	445	445	0.50	8.80	0.03	0.06
5	A	322	322	0.51	3.69	0.40	0.57
6	A	272	272	0.27	3.12	0.73	0.84
7	A	239	239	0.29	9.54	0.14	0.25
8	A	174	174	0.06	3.61	0.58	0.74
9	A	131	131	0.10	3.47	0.51	0.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.440	0.486	0.353
F2	0.529	0.696	1.672
Cl3	0.728	2.025	-0.486
Br4	1.810	-0.829	-0.143
I5	-1.568	-0.275	-0.074

	C1	F2	Cl3	Br4	I5
C1		1.3387	1.7766	1.9623	2.1898
F2	1.3387		2.5423	2.6951	2.8967
Cl3	1.7766	2.5423		3.0716	3.2759
Br4	1.9623	2.6951	3.0716		3.4237
I5	2.1898	2.8967	3.2759	3.4237

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Cl3	108.570	F2	C1	Br4	107.965
F2	C1	I5	107.910	Cl3	C1	Br4	110.376
Cl3	C1	I5	110.934	Br4	C1	I5	110.973

All results from a given calculation for CFClBrI (fluorochlorobromoiodomethane)

using model chemistry: B3LYPultrafine/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	0.061
2	F	-0.125
3	Cl	-0.041
4	Br	0.025
5	I	0.080

	x	y	z	Total
	-0.326	-0.252	-0.388	0.566
CHELPG
AIM
ESP

	x	y	z
x	13.843	0.193	-0.136
y	0.193	11.274	-0.311
z	-0.136	-0.311	8.184

<r²>	323.008
(<r²>)^1/2	17.972