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	hartrees
Energy at 0K	-2614.216117
Energy at 298.15K
HF Energy	-2614.216117
Nuclear repulsion energy	89.160919

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3108	2966	21.57
2	A₁	1363	1301	21.26
3	A₁	623	594	12.09
4	E	3219	3072	4.52
4	E	3219	3072	4.52
5	E	1496	1428	8.12
5	E	1496	1428	8.12
6	E	984	939	8.74
6	E	984	939	8.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.520
Br2	0.000	0.000	0.420
H3	0.000	1.031	-1.859
H4	0.893	-0.516	-1.859
H5	-0.893	-0.516	-1.859

	C1	Br2	H3	H4	H5
C1		1.9401	1.0853	1.0853	1.0853
Br2	1.9401		2.5011	2.5011	2.5011
H3	1.0853	2.5011		1.7860	1.7860
H4	1.0853	2.5011	1.7860		1.7860
H5	1.0853	2.5011	1.7860	1.7860

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	108.179	Br2	C1	H4	108.179
Br2	C1	H5	108.179	H3	C1	H4	110.732
H3	C1	H5	110.732	H4	C1	H5	110.732

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

using model chemistry: mPW1PW91/6-311G*

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	-0.747
2	Br	-0.062
3	H	0.270
4	H	0.270
5	H	0.270

	x	y	z	Total
	0.000	0.000	-1.968	1.968
CHELPG
AIM
ESP

<r²>	48.900
(<r²>)^1/2	6.993

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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