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	hartrees
Energy at 0K	-2598.687702
Energy at 298.15K
HF Energy	-2598.687702
Nuclear repulsion energy	89.354616

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3021	2966	9.42
2	A₁	1332	1308	4.04
3	A₁	646	634	6.96
4	E	3128	3072	0.98
4	E	3128	3072	0.98
5	E	1476	1449	13.56
5	E	1476	1449	13.56
6	E	951	933	12.53
6	E	951	933	12.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.510
Br2	0.000	0.000	0.418
H3	0.000	1.043	-1.858
H4	0.903	-0.521	-1.858
H5	-0.903	-0.521	-1.858

	C1	Br2	H3	H4	H5
C1		1.9286	1.0991	1.0991	1.0991
Br2	1.9286		2.5040	2.5040	2.5040
H3	1.0991	2.5040		1.8058	1.8058
H4	1.0991	2.5040	1.8058		1.8058
H5	1.0991	2.5040	1.8058	1.8058

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	108.458	Br2	C1	H4	108.458
Br2	C1	H5	108.458	H3	C1	H4	110.465
H3	C1	H5	110.465	H4	C1	H5	110.465

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

using model chemistry: LSDA/3-21G*

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	-0.709
2	Br	-0.070
3	H	0.260
4	H	0.260
5	H	0.260

	x	y	z	Total
	0.000	0.000	-1.727	1.727
CHELPG
AIM
ESP

<r²>	48.410
(<r²>)^1/2	6.958

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

using model chemistry: LSDA/3-21G*

States and conformations

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