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	hartrees
Energy at 0K	-2601.886544
Energy at 298.15K
HF Energy	-2601.886544
Nuclear repulsion energy	88.901187

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3115	2958	13.61
2	A₁	1395	1325	9.96
3	A₁	638	606	9.72
4	E	3222	3059	2.57
4	E	3222	3059	2.57
5	E	1543	1465	10.55
5	E	1543	1465	10.55
6	E	992	942	10.12
6	E	992	942	10.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.525
Br2	0.000	0.000	0.421
H3	0.000	1.035	-1.863
H4	0.896	-0.517	-1.863
H5	-0.896	-0.517	-1.863

	C1	Br2	H3	H4	H5
C1		1.9459	1.0886	1.0886	1.0886
Br2	1.9459		2.5078	2.5078	2.5078
H3	1.0886	2.5078		1.7920	1.7920
H4	1.0886	2.5078	1.7920		1.7920
H5	1.0886	2.5078	1.7920	1.7920

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	108.118	Br2	C1	H4	108.118
Br2	C1	H5	108.118	H3	C1	H4	110.790
H3	C1	H5	110.790	H4	C1	H5	110.790

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

using model chemistry: mPW1PW91/3-21G*

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	-0.699
2	Br	-0.079
3	H	0.259
4	H	0.259
5	H	0.259

	x	y	z	Total
	0.000	0.000	-1.803	1.803
CHELPG
AIM
ESP

<r²>	48.778
(<r²>)^1/2	6.984

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

using model chemistry: mPW1PW91/3-21G*

States and conformations

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