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	hartrees
Energy at 0K	-2910.647963
Energy at 298.15K
HF Energy	-2910.293357
Nuclear repulsion energy	260.945256

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'	3154	3154	0.75	94.24	0.06	0.11
2	A'	1439	1439	0.11	15.18	0.56	0.72
3	A'	1189	1189	82.89	2.20	0.28	0.43
4	A'	637	637	67.35	6.65	0.73	0.85
5	A'	530	530	4.50	18.93	0.13	0.22
6	A'	143	143	0.07	4.67	0.39	0.56
7	A"	3242	3242	2.85	46.03	0.75	0.86
8	A"	1103	1103	0.00	1.55	0.75	0.86
9	A"	772	772	5.89	0.88	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.082	0.000
Br2	1.896	0.711	0.000
I3	-1.244	-0.654	0.000
H4	-0.229	1.640	0.895
H5	-0.229	1.640	-0.895

	C1	Br2	I3	H4	H5
C1		1.9324	2.1356	1.0791	1.0791
Br2	1.9324		3.4234	2.4861	2.4861
I3	2.1356	3.4234		2.6635	2.6635
H4	1.0791	2.4861	2.6635		1.7898
H5	1.0791	2.4861	2.6635	1.7898

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	I3	114.518	Br2	C1	H4	107.902
Br2	C1	H5	107.902	I3	C1	H4	107.279
I3	C1	H5	107.279	H4	C1	H5	112.053

All results from a given calculation for CH₂BrI (bromoiodomethane)

using model chemistry: B2PLYP=FULL/Def2TZVPP

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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All results from a given calculation for CH2BrI (bromoiodomethane)

using model chemistry: B2PLYP=FULL/Def2TZVPP

States and conformations

All results from a given calculation for CH₂BrI (bromoiodomethane)