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	hartrees
Energy at 0K	-2612.711489
Energy at 298.15K
HF Energy	-2612.097997
Nuclear repulsion energy	89.886390

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3125	3125	16.37
2	A₁	1369	1369	17.84
3	A₁	654	654	9.79
4	E	3232	3232	1.63
4	E	3232	3232	1.63
5	E	1504	1504	5.62
5	E	1504	1504	5.62
6	E	993	993	3.62
6	E	993	993	3.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.507
Br2	0.000	0.000	0.416
H3	0.000	1.026	-1.843
H4	0.889	-0.513	-1.843
H5	-0.889	-0.513	-1.843

	C1	Br2	H3	H4	H5
C1		1.9234	1.0796	1.0796	1.0796
Br2	1.9234		2.4813	2.4813	2.4813
H3	1.0796	2.4813		1.7772	1.7772
H4	1.0796	2.4813	1.7772		1.7772
H5	1.0796	2.4813	1.7772	1.7772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	108.123	Br2	C1	H4	108.123
Br2	C1	H5	108.123	H3	C1	H4	110.785
H3	C1	H5	110.785	H4	C1	H5	110.785

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

using model chemistry: CCSD=FULL/cc-pVQZ

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

using model chemistry: CCSD=FULL/cc-pVQZ

States and conformations

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