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	hartrees
Energy at 0K	-5188.402441
Energy at 298.15K
HF Energy	-5188.402441
Nuclear repulsion energy	353.265870

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3157	3026	1.07	95.32	0.04	0.09
2	A₁	1437	1378	0.02	9.84	0.52	0.69
3	A₁	597	573	3.50	18.09	0.06	0.12
4	A₁	170	163	0.09	3.40	0.33	0.50
5	A₂	1121	1074	0.00	0.95	0.75	0.86
6	B₁	3243	3108	2.90	44.27	0.75	0.86
7	B₁	819	785	3.58	0.31	0.75	0.86
8	B₂	1216	1165	59.96	0.23	0.75	0.86
9	B₂	668	640	93.14	4.15	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.928
H2	-0.895	0.000	1.531
H3	0.895	0.000	1.531
Br4	0.000	1.609	-0.123
Br5	0.000	-1.609	-0.123

	C1	H2	H3	Br4	Br5
C1		1.0793	1.0793	1.9216	1.9216
H2	1.0793		1.7900	2.4750	2.4750
H3	1.0793	1.7900		2.4750	2.4750
Br4	1.9216	2.4750	2.4750		3.2172
Br5	1.9216	2.4750	2.4750	3.2172

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	H3	112.046	H2	C1	Br4	107.802
H2	C1	Br5	107.802	H3	C1	Br4	107.802
H3	C1	Br5	107.802	Br4	C1	Br5	113.670

All results from a given calculation for CH₂Br₂ (dibromomethane)

using model chemistry: B1B95/aug-cc-pVTZ

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	-0.612
2	H	0.292
3	H	0.292
4	Br	0.014
5	Br	0.014

	x	y	z	Total
	0.000	0.000	1.469	1.469
CHELPG
AIM
ESP

<r²>	220.350
(<r²>)^1/2	14.844

All results from a given calculation for CH2Br2 (dibromomethane)

using model chemistry: B1B95/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂Br₂ (dibromomethane)