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	hartrees
Energy at 0K	-1312.143680
Energy at 298.15K
HF Energy	-1312.143680
Nuclear repulsion energy	481.263298

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	1046	1046	168.77	3.17	0.43	0.60
2	A	711	711	229.28	5.13	0.38	0.56
3	A	644	644	255.17	9.04	0.56	0.72
4	A	433	433	0.87	8.49	0.04	0.07
5	A	311	311	1.71	3.79	0.41	0.59
6	A	261	261	1.55	3.33	0.75	0.86
7	A	230	230	0.48	10.35	0.13	0.24
8	A	170	170	0.25	4.15	0.56	0.72
9	A	127	127	0.13	4.07	0.49	0.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.449	0.497	0.359
F2	0.536	0.709	1.681
Cl3	0.732	2.031	-0.494
Br4	1.820	-0.835	-0.143
I5	-1.579	-0.277	-0.074

	C1	F2	Cl3	Br4	I5
C1		1.3418	1.7784	1.9764	2.2125
F2	1.3418		2.5528	2.7132	2.9194
Cl3	1.7784	2.5528		3.0857	3.2927
Br4	1.9764	2.7132	3.0857		3.4449
I5	2.2125	2.9194	3.2927	3.4449

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Cl3	108.996	F2	C1	Br4	108.176
F2	C1	I5	107.927	Cl3	C1	Br4	110.416
Cl3	C1	I5	110.719	Br4	C1	I5	110.522

All results from a given calculation for CFClBrI (fluorochlorobromoiodomethane)

using model chemistry: B97D3/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	0.042
2	F	-0.097
3	Cl	-0.032
4	Br	0.025
5	I	0.061

	x	y	z	Total
	-0.209	-0.113	-0.269	0.358
CHELPG
AIM
ESP

	x	y	z
x	14.360	0.205	-0.139
y	0.205	11.598	-0.323
z	-0.139	-0.323	8.381

<r²>	325.986
(<r²>)^1/2	18.055