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	hartrees
Energy at 0K	-9436.552477
Energy at 298.15K
HF Energy	-9436.552477
Nuclear repulsion energy	455.764494

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'	3267	2985	0.71	42.91	0.13	0.23
2	A'	1576	1439	0.11	16.99	0.71	0.83
3	A'	1285	1174	64.52	3.20	0.73	0.85
4	A'	731	668	78.25	5.75	0.75	0.85
5	A'	566	517	11.08	13.74	0.18	0.30
6	A'	157	144	0.51	5.76	0.51	0.68
7	A"	3388	3096	0.35	33.04	0.75	0.86
8	A"	1205	1101	0.00	12.21	0.75	0.86
9	A"	817	746	0.63	2.56	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.061	0.000
Br2	1.918	0.797	0.000
I3	-1.256	-0.709	0.000
H4	-0.272	1.650	0.900
H5	-0.272	1.650	-0.900

	C1	Br2	I3	H4	H5
C1		1.9361	2.1704	1.1091	1.1091
Br2	1.9361		3.5134	2.5163	2.5163
I3	2.1704	3.5134		2.7096	2.7096
H4	1.1091	2.5163	2.7096		1.7995
H5	1.1091	2.5163	2.7096	1.7995

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	I3	117.533	Br2	C1	H4	108.367
Br2	C1	H5	108.367	I3	C1	H4	106.921
I3	C1	H5	106.921	H4	C1	H5	108.441

All results from a given calculation for CH₂BrI (bromoiodomethane)

using model chemistry: PBEPBE/STO-3G

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	-0.274
2	Br	0.023
3	I	0.021
4	H	0.115
5	H	0.115

	x	y	z	Total
	-0.229	1.439	0.000	1.457
CHELPG
AIM
ESP

	x	y	z
x	5.190	1.826	0.000
y	1.826	3.052	0.000
z	0.000	0.000	1.034

<r²>	305.959
(<r²>)^1/2	17.492

All results from a given calculation for CH2BrI (bromoiodomethane)

using model chemistry: PBEPBE/STO-3G

States and conformations

All results from a given calculation for CH₂BrI (bromoiodomethane)