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	hartrees
Energy at 0K	-751.694396
Energy at 298.15K
HF Energy	-751.694396
Nuclear repulsion energy	203.203740

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'	3056	3056	0.35	94.16	0.06	0.11
2	A'	1347	1347	0.35	13.26	0.60	0.75
3	A'	1112	1112	57.17	1.32	0.13	0.22
4	A'	638	638	76.89	2.79	0.72	0.84
5	A'	536	536	6.16	16.83	0.09	0.17
6	A'	139	139	0.04	5.31	0.37	0.54
7	A"	3144	3144	6.81	45.59	0.75	0.86
8	A"	1036	1036	0.08	2.23	0.75	0.86
9	A"	737	737	6.63	1.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.077	0.000
Br2	1.875	0.711	0.000
I3	-1.230	-0.653	0.000
H4	-0.237	1.639	0.905
H5	-0.237	1.639	-0.905

	C1	Br2	I3	H4	H5
C1		1.9108	2.1223	1.0918	1.0918
Br2	1.9108		3.3914	2.4785	2.4785
I3	2.1223	3.3914		2.6570	2.6570
H4	1.0918	2.4785	2.6570		1.8107
H5	1.0918	2.4785	2.6570	1.8107

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	I3	114.368	Br2	C1	H4	108.148
Br2	C1	H5	108.148	I3	C1	H4	107.112
I3	C1	H5	107.112	H4	C1	H5	112.037

All results from a given calculation for CH₂BrI (bromoiodomethane)

using model chemistry: LSDA/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	-0.332
2	Br	-0.015
3	I	0.007
4	H	0.170
5	H	0.170

	x	y	z	Total
	-0.535	1.152	0.000	1.270
CHELPG
AIM
ESP

	x	y	z
x	11.888	2.038	0.000
y	2.038	8.653	0.000
z	0.000	0.000	6.780

<r²>	194.936
(<r²>)^1/2	13.962

All results from a given calculation for CH2BrI (bromoiodomethane)

using model chemistry: LSDA/cc-pVTZ-PP

States and conformations

All results from a given calculation for CH₂BrI (bromoiodomethane)