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	hartrees
Energy at 0K	-2609.356079
Energy at 298.15K
HF Energy	-2609.356079
Nuclear repulsion energy	87.457096

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	3279	2961	22.07	133.80	0.01	0.01
2	A₁	1484	1340	37.78	0.77	0.23	0.37
3	A₁	582	525	32.64	43.15	0.35	0.52
4	E	3409	3078	2.66	70.68	0.75	0.86
4	E	3409	3078	2.66	70.68	0.75	0.86
5	E	1628	1470	10.51	20.15	0.75	0.86
5	E	1628	1470	10.51	20.15	0.75	0.86
6	E	1060	957	7.41	11.85	0.75	0.86
6	E	1060	957	7.41	11.85	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.566
Br2	0.000	0.000	0.429
H3	0.000	1.027	-1.878
H4	0.890	-0.514	-1.878
H5	-0.890	-0.514	-1.878

	C1	Br2	H3	H4	H5
C1		1.9952	1.0736	1.0736	1.0736
Br2	1.9952		2.5260	2.5260	2.5260
H3	1.0736	2.5260		1.7790	1.7790
H4	1.0736	2.5260	1.7790		1.7790
H5	1.0736	2.5260	1.7790	1.7790

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	106.924	Br2	C1	H4	106.924
Br2	C1	H5	106.924	H3	C1	H4	111.893
H3	C1	H5	111.893	H4	C1	H5	111.893

All results from a given calculation for CH₃Br (methyl bromide)

using model chemistry: HF/6-31G

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	-0.638
2	Br	-0.039
3	H	0.226
4	H	0.226
5	H	0.226

	x	y	z	Total
	0.000	0.000	-2.493	2.493
CHELPG
AIM
ESP

<r²>	50.350
(<r²>)^1/2	7.096

All results from a given calculation for CH3Br (methyl bromide)

using model chemistry: HF/6-31G

States and conformations

All results from a given calculation for CH₃Br (methyl bromide)