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	hartrees
Energy at 0K	-2614.043404
Energy at 298.15K
HF Energy	-2614.043404
Nuclear repulsion energy	88.825590

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3084	2975	16.69
2	A₁	1296	1250	16.49
3	A₁	612	590	12.13
4	E	3207	3093	1.50
4	E	3207	3093	1.50
5	E	1432	1382	6.01
5	E	1432	1382	6.01
6	E	950	917	4.27
6	E	950	917	4.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.526
Br2	0.000	0.000	0.421
H3	0.000	1.041	-1.860
H4	0.901	-0.520	-1.860
H5	-0.901	-0.520	-1.860

	C1	Br2	H3	H4	H5
C1		1.9471	1.0932	1.0932	1.0932
Br2	1.9471		2.5075	2.5075	2.5075
H3	1.0932	2.5075		1.8028	1.8028
H4	1.0932	2.5075	1.8028		1.8028
H5	1.0932	2.5075	1.8028	1.8028

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	107.801	Br2	C1	H4	107.801
Br2	C1	H5	107.801	H3	C1	H4	111.089
H3	C1	H5	111.089	H4	C1	H5	111.089

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

using model chemistry: B3PW91/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	0.144
2	Br	0.148
3	H	-0.097
4	H	-0.097
5	H	-0.097

	x	y	z	Total
	0.000	0.000	-1.958	1.958
CHELPG
AIM
ESP

<r²>	49.182
(<r²>)^1/2	7.013

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

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

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