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	hartrees
Energy at 0K	-2614.074419
Energy at 298.15K
HF Energy	-2614.074419
Nuclear repulsion energy	88.145651

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	3076	3076	16.76	155.23	0.00	0.01
2	A₁	1292	1292	19.30	1.40	0.10	0.18
3	A₁	590	590	13.69	24.46	0.17	0.29
4	E	3193	3193	1.74	55.35	0.75	0.86
4	E	3193	3193	1.74	55.36	0.75	0.86
5	E	1435	1435	5.51	3.54	0.75	0.86
5	E	1435	1435	5.51	3.55	0.75	0.86
6	E	947	947	3.60	0.37	0.75	0.86
6	E	947	947	3.60	0.37	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.542
Br2	0.000	0.000	0.425
H3	0.000	1.042	-1.871
H4	0.902	-0.521	-1.871
H5	-0.902	-0.521	-1.871

	C1	Br2	H3	H4	H5
C1		1.9666	1.0925	1.0925	1.0925
Br2	1.9666		2.5211	2.5211	2.5211
H3	1.0925	2.5211		1.8042	1.8042
H4	1.0925	2.5211	1.8042		1.8042
H5	1.0925	2.5211	1.8042	1.8042

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	107.539	Br2	C1	H4	107.539
Br2	C1	H5	107.539	H3	C1	H4	111.332
H3	C1	H5	111.332	H4	C1	H5	111.332

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

using model chemistry: B3LYP/daug-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	0.567
2	Br	0.206
3	H	-0.258
4	H	-0.258
5	H	-0.258

	x	y	z	Total
	0.000	0.000	-1.964	1.964
CHELPG
AIM
ESP

<r²>	49.864
(<r²>)^1/2	7.061

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

using model chemistry: B3LYP/daug-cc-pVDZ

States and conformations

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