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	hartrees
Energy at 0K	-1310.949425
Energy at 298.15K
HF Energy	-1310.949425
Nuclear repulsion energy	490.211663

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	1115	1115	162.34	4.88	0.32	0.49
2	A	794	794	203.53	6.41	0.41	0.59
3	A	725	725	219.94	12.36	0.59	0.74
4	A	459	459	0.55	8.75	0.02	0.05
5	A	330	330	0.09	3.36	0.37	0.54
6	A	278	278	0.08	2.87	0.68	0.81
7	A	245	245	0.22	8.08	0.15	0.26
8	A	176	176	0.02	3.09	0.60	0.75
9	A	132	132	0.06	2.94	0.54	0.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.434	0.480	0.350
F2	0.525	0.694	1.662
Cl3	0.717	1.998	-0.485
Br4	1.781	-0.820	-0.141
I5	-1.544	-0.272	-0.073

	C1	F2	Cl3	Br4	I5
C1		1.3317	1.7558	1.9348	2.1584
F2	1.3317		2.5193	2.6684	2.8672
Cl3	1.7558	2.5193		3.0315	3.2301
Br4	1.9348	2.6684	3.0315		3.3708
I5	2.1584	2.8672	3.2301	3.3708

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Cl3	108.580	F2	C1	Br4	108.125
F2	C1	I5	108.127	Cl3	C1	Br4	110.355
Cl3	C1	I5	110.802	Br4	C1	I5	110.757

All results from a given calculation for CFClBrI (fluorochlorobromoiodomethane)

using model chemistry: B1B95/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	0.029
2	F	-0.110
3	Cl	-0.028
4	Br	0.030
5	I	0.078

	x	y	z	Total
	-0.306	-0.259	-0.416	0.578
CHELPG
AIM
ESP

	x	y	z
x	13.468	0.188	-0.129
y	0.188	11.039	-0.298
z	-0.129	-0.298	8.107

<r²>	315.169
(<r²>)^1/2	17.753