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	hartrees
Energy at 0K	-63.306175
Energy at 298.15K
HF Energy	-63.306175
Nuclear repulsion energy	40.857013

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'	3355	3020	11.58	148.02	0.07	0.12
2	A'	1569	1412	1.78	25.81	0.51	0.67
3	A'	1335	1202	143.45	4.47	0.51	0.68
4	A'	646	582	97.28	29.77	0.72	0.84
5	A'	537	484	4.75	50.08	0.14	0.25
6	A'	154	139	0.04	11.63	0.58	0.74
7	A"	3461	3117	0.00	80.46	0.75	0.86
8	A"	1223	1101	0.03	14.20	0.75	0.86
9	A"	849	765	13.05	9.58	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.101	0.000
Br2	1.938	0.705	0.000
I3	-1.271	-0.653	0.000
H4	-0.214	1.660	0.888
H5	-0.214	1.660	-0.888

	C1	Br2	I3	H4	H5
C1		1.9775	2.1665	1.0715	1.0715
Br2	1.9775		3.4846	2.5163	2.5163
I3	2.1665	3.4846		2.6944	2.6944
H4	1.0715	2.5163	2.6944		1.7769
H5	1.0715	2.5163	2.6944	1.7769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	I3	114.390	Br2	C1	H4	107.479
Br2	C1	H5	107.479	I3	C1	H4	107.780
I3	C1	H5	107.780	H4	C1	H5	112.026

All results from a given calculation for CH₂BrI (bromoiodomethane)

using model chemistry: HF/SDD

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	-0.836
2	Br	0.060
3	I	0.172
4	H	0.302
5	H	0.302

	x	y	z	Total
	-1.141	1.430	0.000	1.829
CHELPG
AIM
ESP

	x	y	z
x	9.785	2.825	0.000
y	2.825	5.793	0.000
z	0.000	0.000	2.424

<r²>	85.148
(<r²>)^1/2	9.228

All results from a given calculation for CH2BrI (bromoiodomethane)

using model chemistry: HF/SDD

States and conformations

All results from a given calculation for CH₂BrI (bromoiodomethane)