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	hartrees
Energy at 0K	-2612.046728
Energy at 298.15K
HF Energy	-2612.046728
Nuclear repulsion energy	89.307553

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	3227	2925	26.89	136.96	0.00	0.00
2	A₁	1456	1319	35.28	1.94	0.34	0.50
3	A₁	643	583	23.33	30.20	0.27	0.43
4	E	3334	3022	4.15	58.70	0.75	0.86
4	E	3334	3022	4.15	58.70	0.75	0.86
5	E	1596	1446	5.53	5.93	0.75	0.86
5	E	1596	1446	5.53	5.93	0.75	0.86
6	E	1050	952	3.58	1.74	0.75	0.86
6	E	1050	952	3.58	1.74	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.522
Br2	0.000	0.000	0.419
H3	0.000	1.024	-1.850
H4	0.887	-0.512	-1.850
H5	-0.887	-0.512	-1.850

	C1	Br2	H3	H4	H5
C1		1.9416	1.0752	1.0752	1.0752
Br2	1.9416		2.4895	2.4895	2.4895
H3	1.0752	2.4895		1.7738	1.7738
H4	1.0752	2.4895	1.7738		1.7738
H5	1.0752	2.4895	1.7738	1.7738

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	107.734	Br2	C1	H4	107.734
Br2	C1	H5	107.734	H3	C1	H4	111.151
H3	C1	H5	111.151	H4	C1	H5	111.151

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

using model chemistry: HF/Def2TZVPP

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	-0.184
2	Br	-0.158
3	H	0.114
4	H	0.114
5	H	0.114

	x	y	z	Total
	0.000	0.000	-2.181	2.181
CHELPG
AIM
ESP

<r²>	48.887
(<r²>)^1/2	6.992

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

using model chemistry: HF/Def2TZVPP

States and conformations

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