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	hartrees
Energy at 0K	-5186.742082
Energy at 298.15K
HF Energy	-5186.742082
Nuclear repulsion energy	347.977423

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	3056	3037	1.10	101.54	0.05	0.09
2	A₁	1339	1331	0.00	9.94	0.56	0.72
3	A₁	566	563	3.09	17.60	0.06	0.11
4	A₁	165	164	0.06	4.30	0.36	0.52
5	A₂	1059	1053	0.00	0.84	0.75	0.86
6	B₁	3153	3134	2.53	48.59	0.75	0.86
7	B₁	780	775	4.25	0.40	0.75	0.86
8	B₂	1146	1139	53.97	0.04	0.75	0.86
9	B₂	608	604	117.41	3.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.940
H2	-0.915	0.000	1.549
H3	0.915	0.000	1.549
Br4	0.000	1.633	-0.125
Br5	0.000	-1.633	-0.125

	C1	H2	H3	Br4	Br5
C1		1.0992	1.0992	1.9500	1.9500
H2	1.0992		1.8305	2.5115	2.5115
H3	1.0992	1.8305		2.5115	2.5115
Br4	1.9500	2.5115	2.5115		3.2667
Br5	1.9500	2.5115	2.5115	3.2667

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	H3	112.753	H2	C1	Br4	107.607
H2	C1	Br5	107.607	H3	C1	Br4	107.607
H3	C1	Br5	107.607	Br4	C1	Br5	113.776

All results from a given calculation for CH₂Br₂ (dibromomethane)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

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	-0.363
2	H	-0.058
3	H	-0.058
4	Br	0.240
5	Br	0.240

	x	y	z	Total
	0.000	0.000	1.466	1.466
CHELPG
AIM
ESP

<r²>	226.578
(<r²>)^1/2	15.053

All results from a given calculation for CH2Br2 (dibromomethane)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂Br₂ (dibromomethane)