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	hartrees
Energy at 0K	-5188.094886
Energy at 298.15K
HF Energy	-5188.094886
Nuclear repulsion energy	352.400142

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	3152	3152	0.93	94.80	0.04	0.08
2	A₁	1438	1438	0.04	9.97	0.51	0.68
3	A₁	597	597	3.49	17.87	0.06	0.12
4	A₁	172	172	0.09	3.41	0.33	0.49
5	A₂	1124	1124	0.00	0.89	0.75	0.86
6	B₁	3237	3237	3.14	43.39	0.75	0.86
7	B₁	822	822	3.74	0.29	0.75	0.86
8	B₂	1221	1221	59.29	0.27	0.75	0.86
9	B₂	666	666	94.17	3.86	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.927
H2	-0.897	0.000	1.532
H3	0.897	0.000	1.532
Br4	0.000	1.613	-0.123
Br5	0.000	-1.613	-0.123

	C1	H2	H3	Br4	Br5
C1		1.0813	1.0813	1.9253	1.9253
H2	1.0813		1.7934	2.4791	2.4791
H3	1.0813	1.7934		2.4791	2.4791
Br4	1.9253	2.4791	2.4791		3.2266
Br5	1.9253	2.4791	2.4791	3.2266

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	H3	112.046	H2	C1	Br4	107.758
H2	C1	Br5	107.758	H3	C1	Br4	107.758
H3	C1	Br5	107.758	Br4	C1	Br5	113.849

All results from a given calculation for CH₂Br₂ (dibromomethane)

using model chemistry: mPW1PW91/daug-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	-0.044
2	H	0.432
3	H	0.432
4	Br	-0.410
5	Br	-0.410

	x	y	z	Total
	0.000	0.000	1.483	1.483
CHELPG
AIM
ESP

<r²>	221.440
(<r²>)^1/2	14.881

All results from a given calculation for CH2Br2 (dibromomethane)

using model chemistry: mPW1PW91/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂Br₂ (dibromomethane)