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	hartrees
Energy at 0K	-5187.734318
Energy at 298.15K
HF Energy	-5187.734318
Nuclear repulsion energy	351.285358

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	3136	3136	0.97	95.09	0.04	0.08
2	A₁	1429	1429	0.02	10.18	0.51	0.68
3	A₁	588	588	3.44	17.98	0.06	0.12
4	A₁	170	170	0.08	3.60	0.32	0.49
5	A₂	1116	1116	0.00	0.88	0.75	0.86
6	B₁	3221	3221	2.95	43.49	0.75	0.86
7	B₁	816	816	3.75	0.30	0.75	0.86
8	B₂	1212	1212	59.37	0.25	0.75	0.86
9	B₂	652	652	98.25	3.71	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.929
H2	-0.898	0.000	1.532
H3	0.898	0.000	1.532
Br4	0.000	1.619	-0.123
Br5	0.000	-1.619	-0.123

	C1	H2	H3	Br4	Br5
C1		1.0824	1.0824	1.9308	1.9308
H2	1.0824		1.7967	2.4839	2.4839
H3	1.0824	1.7967		2.4839	2.4839
Br4	1.9308	2.4839	2.4839		3.2382
Br5	1.9308	2.4839	2.4839	3.2382

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	H3	112.197	H2	C1	Br4	107.691
H2	C1	Br5	107.691	H3	C1	Br4	107.691
H3	C1	Br5	107.691	Br4	C1	Br5	113.974

All results from a given calculation for CH₂Br₂ (dibromomethane)

using model chemistry: B3PW91/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	-0.085
2	H	0.438
3	H	0.438
4	Br	-0.396
5	Br	-0.396

	x	y	z	Total
	0.000	0.000	1.475	1.475
CHELPG
AIM
ESP

<r²>	222.765
(<r²>)^1/2	14.925

All results from a given calculation for CH2Br2 (dibromomethane)

using model chemistry: B3PW91/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂Br₂ (dibromomethane)