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	hartrees
Energy at 0K	-2614.073980
Energy at 298.15K
HF Energy	-2614.073980
Nuclear repulsion energy	88.154423

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	3080	2988	16.39	150.45	0.00	0.00
2	A₁	1295	1257	19.83	0.78	0.13	0.23
3	A₁	591	574	13.48	23.47	0.18	0.31
4	E	3196	3102	1.64	55.09	0.75	0.86
4	E	3196	3102	1.64	55.09	0.75	0.86
5	E	1435	1393	5.58	3.48	0.75	0.86
5	E	1435	1393	5.58	3.48	0.75	0.86
6	E	947	919	3.94	0.34	0.75	0.86
6	E	947	919	3.94	0.34	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.541
Br2	0.000	0.000	0.425
H3	0.000	1.041	-1.872
H4	0.902	-0.521	-1.872
H5	-0.902	-0.521	-1.872

	C1	Br2	H3	H4	H5
C1		1.9661	1.0926	1.0926	1.0926
Br2	1.9661		2.5215	2.5215	2.5215
H3	1.0926	2.5215		1.8039	1.8039
H4	1.0926	2.5215	1.8039		1.8039
H5	1.0926	2.5215	1.8039	1.8039

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	107.595	Br2	C1	H4	107.595
Br2	C1	H5	107.595	H3	C1	H4	111.280
H3	C1	H5	111.280	H4	C1	H5	111.280

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

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	0.499
2	Br	0.135
3	H	-0.211
4	H	-0.211
5	H	-0.211

	x	y	z	Total
	0.000	0.000	-1.975	1.975
CHELPG
AIM
ESP

<r²>	49.860
(<r²>)^1/2	7.061

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

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