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	hartrees
Energy at 0K	-2613.588586
Energy at 298.15K
HF Energy	-2613.588586
Nuclear repulsion energy	88.324444

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	3010	2992	15.01	136.96	0.00	0.00
2	A₁	1259	1252	20.57	1.32	0.39	0.56
3	A₁	599	596	10.40	14.67	0.27	0.42
4	E	3132	3114	1.53	64.23	0.75	0.86
4	E	3132	3114	1.53	64.24	0.75	0.86
5	E	1395	1387	6.26	12.10	0.75	0.86
5	E	1395	1387	6.26	12.10	0.75	0.86
6	E	920	915	6.29	5.01	0.75	0.86
6	E	920	915	6.29	5.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.533
Br2	0.000	0.000	0.423
H3	0.000	1.050	-1.873
H4	0.909	-0.525	-1.873
H5	-0.909	-0.525	-1.873

	C1	Br2	H3	H4	H5
C1		1.9559	1.1037	1.1037	1.1037
Br2	1.9559		2.5251	2.5251	2.5251
H3	1.1037	2.5251		1.8182	1.8182
H4	1.1037	2.5251	1.8182		1.8182
H5	1.1037	2.5251	1.8182	1.8182

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	107.981	Br2	C1	H4	107.981
Br2	C1	H5	107.981	H3	C1	H4	110.919
H3	C1	H5	110.919	H4	C1	H5	110.919

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

using model chemistry: PBEPBEultrafine/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	-0.159
2	Br	-0.117
3	H	0.092
4	H	0.092
5	H	0.092

	x	y	z	Total
	0.000	0.000	-1.762	1.762
CHELPG
AIM
ESP

<r²>	49.390
(<r²>)^1/2	7.028

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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