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	hartrees
Energy at 0K	-9438.974371
Energy at 298.15K
HF Energy	-9438.974371
Nuclear repulsion energy	461.116224

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'	3376	2981	0.34	42.45	0.12	0.22
2	A'	1626	1436	0.12	17.39	0.71	0.83
3	A'	1331	1176	67.35	2.40	0.71	0.83
4	A'	773	682	63.49	7.20	0.75	0.86
5	A'	592	523	10.29	13.75	0.18	0.31
6	A'	161	142	0.51	4.77	0.53	0.69
7	A"	3498	3089	0.00	33.41	0.75	0.86
8	A"	1247	1101	0.00	13.65	0.75	0.86
9	A"	841	743	0.42	2.39	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.052	0.000
Br2	1.900	0.775	0.000
I3	-1.245	-0.692	0.000
H4	-0.263	1.641	0.890
H5	-0.263	1.641	-0.890

	C1	Br2	I3	H4	H5
C1		1.9201	2.1427	1.0997	1.0997
Br2	1.9201		3.4701	2.4946	2.4946
I3	2.1427	3.4701		2.6836	2.6836
H4	1.0997	2.4946	2.6836		1.7802
H5	1.0997	2.4946	2.6836	1.7802

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	I3	117.219	Br2	C1	H4	108.319
Br2	C1	H5	108.319	I3	C1	H4	107.296
I3	C1	H5	107.296	H4	C1	H5	108.082

All results from a given calculation for CH₂BrI (bromoiodomethane)

using model chemistry: B1B95/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	-0.279
2	Br	0.015
3	I	0.032
4	H	0.116
5	H	0.116

	x	y	z	Total
	-0.348	1.460	0.000	1.501
CHELPG
AIM
ESP

	x	y	z
x	4.868	1.650	0.000
y	1.650	2.935	0.000
z	0.000	0.000	1.033

<r²>	299.448
(<r²>)^1/2	17.305

All results from a given calculation for CH2BrI (bromoiodomethane)

using model chemistry: B1B95/STO-3G

States and conformations

All results from a given calculation for CH₂BrI (bromoiodomethane)