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	hartrees
Energy at 0K	-2611.007173
Energy at 298.15K
HF Energy	-2611.007173
Nuclear repulsion energy	89.388453

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3013	2979	10.98
2	A₁	1233	1219	7.65
3	A₁	629	622	8.38
4	E	3136	3101	0.03
4	E	3136	3101	0.03
5	E	1362	1347	7.82
5	E	1362	1347	7.82
6	E	912	901	5.46
6	E	912	901	5.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.510
Br2	0.000	0.000	0.418
H3	0.000	1.047	-1.853
H4	0.907	-0.524	-1.853
H5	-0.907	-0.524	-1.853

	C1	Br2	H3	H4	H5
C1		1.9277	1.1019	1.1019	1.1019
Br2	1.9277		2.5006	2.5006	2.5006
H3	1.1019	2.5006		1.8137	1.8137
H4	1.1019	2.5006	1.8137		1.8137
H5	1.1019	2.5006	1.8137	1.8137

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	108.143	Br2	C1	H4	108.143
Br2	C1	H5	108.143	H3	C1	H4	110.766
H3	C1	H5	110.766	H4	C1	H5	110.766

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

using model chemistry: LSDA/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	0.254
2	Br	0.191
3	H	-0.148
4	H	-0.148
5	H	-0.148

	x	y	z	Total
	0.000	0.000	-1.867	1.867
CHELPG
AIM
ESP

	x	y	z
x	4.721	0.000	0.000
y	0.000	4.721	-0.000
z	0.000	-0.000	6.702

<r²>	48.869
(<r²>)^1/2	6.991

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

using model chemistry: LSDA/aug-cc-pVDZ

States and conformations

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