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	hartrees
Energy at 0K	-456.718618
Energy at 298.15K
HF Energy	-456.718618
Nuclear repulsion energy	65.218081

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3011	3011	15.84
2	A₁	1283	1283	22.28
3	A₁	556	556	10.95
4	E	3112	3112	3.17
4	E	3112	3112	3.17
5	E	1439	1439	4.85
5	E	1439	1439	4.85
6	E	926	926	4.53
6	E	926	926	4.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.559
Br2	0.000	0.000	0.429
H3	0.000	1.040	-1.884
H4	0.901	-0.520	-1.884
H5	-0.901	-0.520	-1.884

	C1	Br2	H3	H4	H5
C1		1.9874	1.0894	1.0894	1.0894
Br2	1.9874		2.5354	2.5354	2.5354
H3	1.0894	2.5354		1.8011	1.8011
H4	1.0894	2.5354	1.8011		1.8011
H5	1.0894	2.5354	1.8011	1.8011

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	107.350	Br2	C1	H4	107.350
Br2	C1	H5	107.350	H3	C1	H4	111.506
H3	C1	H5	111.506	H4	C1	H5	111.506

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

using model chemistry: BLYP/cc-pVTZ-PP

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	-0.270
2	Br	-0.104
3	H	0.125
4	H	0.125
5	H	0.125

	x	y	z	Total
	0.000	0.000	-1.797	1.797
CHELPG
AIM
ESP

<r²>	48.368
(<r²>)^1/2	6.955

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

using model chemistry: BLYP/cc-pVTZ-PP

States and conformations

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