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	hartrees
Energy at 0K	-2613.572224
Energy at 298.15K
HF Energy	-2613.470000
Nuclear repulsion energy	88.498081

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	3101	2984	17.78	148.77	0.00	0.00
2	A₁	1314	1265	20.81	0.85	0.14	0.25
3	A₁	608	585	12.77	23.68	0.18	0.31
4	E	3220	3099	1.69	53.46	0.75	0.86
4	E	3220	3099	1.69	53.46	0.75	0.86
5	E	1454	1399	5.20	3.54	0.75	0.86
5	E	1454	1399	5.20	3.54	0.75	0.86
6	E	960	924	3.80	0.35	0.75	0.86
6	E	960	924	3.80	0.35	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.534
Br2	0.000	0.000	0.423
H3	0.000	1.040	-1.866
H4	0.901	-0.520	-1.866
H5	-0.901	-0.520	-1.866

	C1	Br2	H3	H4	H5
C1		1.9566	1.0922	1.0922	1.0922
Br2	1.9566		2.5143	2.5143	2.5143
H3	1.0922	2.5143		1.8020	1.8020
H4	1.0922	2.5143	1.8020		1.8020
H5	1.0922	2.5143	1.8020	1.8020

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	107.717	Br2	C1	H4	107.717
Br2	C1	H5	107.717	H3	C1	H4	111.167
H3	C1	H5	111.167	H4	C1	H5	111.167

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

using model chemistry: B2PLYP=FULLultrafine/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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All results from a given calculation for CH3Br (methyl bromide)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

States and conformations

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