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	hartrees
Energy at 0K	-9437.860083
Energy at 298.15K
HF Energy	-9437.860083
Nuclear repulsion energy	458.920755

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'	3356	2970	0.37	42.33	0.13	0.22
2	A'	1623	1436	0.12	17.20	0.71	0.83
3	A'	1330	1177	68.48	2.41	0.71	0.83
4	A'	767	679	65.15	7.19	0.75	0.86
5	A'	588	520	9.83	13.92	0.18	0.30
6	A'	162	144	0.50	4.96	0.53	0.69
7	A"	3479	3079	0.03	33.30	0.75	0.86
8	A"	1245	1102	0.00	13.36	0.75	0.86
9	A"	840	743	0.47	2.41	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.056	0.000
Br2	1.908	0.781	0.000
I3	-1.250	-0.698	0.000
H4	-0.265	1.646	0.893
H5	-0.265	1.646	-0.893

	C1	Br2	I3	H4	H5
C1		1.9280	2.1534	1.1023	1.1023
Br2	1.9280		3.4876	2.5033	2.5033
I3	2.1534	3.4876		2.6941	2.6941
H4	1.1023	2.5033	2.6941		1.7854
H5	1.1023	2.5033	2.6941	1.7854

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	I3	117.310	Br2	C1	H4	108.299
Br2	C1	H5	108.299	I3	C1	H4	107.230
I3	C1	H5	107.230	H4	C1	H5	108.167

All results from a given calculation for CH₂BrI (bromoiodomethane)

using model chemistry: B3PW91/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	-0.277
2	Br	0.016
3	I	0.030
4	H	0.116
5	H	0.116

	x	y	z	Total
	-0.327	1.443	0.000	1.480
CHELPG
AIM
ESP

	x	y	z
x	4.943	1.696	0.000
y	1.696	2.967	0.000
z	0.000	0.000	1.029

<r²>	302.091
(<r²>)^1/2	17.381

All results from a given calculation for CH2BrI (bromoiodomethane)

using model chemistry: B3PW91/STO-3G

States and conformations

All results from a given calculation for CH₂BrI (bromoiodomethane)