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	hartrees
Energy at 0K	-456.878578
Energy at 298.15K
HF Energy	-456.878578
Nuclear repulsion energy	66.577379

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	3101	3101	15.83	134.50	0.00	0.00
2	A₁	1332	1332	18.18	0.01	0.01	0.01
3	A₁	629	629	10.61	19.41	0.22	0.36
4	E	3211	3211	1.63	53.89	0.75	0.86
4	E	3211	3211	1.63	53.88	0.75	0.86
5	E	1476	1476	6.04	5.99	0.75	0.86
5	E	1476	1476	6.04	6.00	0.75	0.86
6	E	967	967	5.15	1.98	0.75	0.86
6	E	967	967	5.15	1.98	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.518
Br2	0.000	0.000	0.419
H3	0.000	1.031	-1.851
H4	0.893	-0.516	-1.851
H5	-0.893	-0.516	-1.851

	C1	Br2	H3	H4	H5
C1		1.9370	1.0837	1.0837	1.0837
Br2	1.9370		2.4930	2.4930	2.4930
H3	1.0837	2.4930		1.7865	1.7865
H4	1.0837	2.4930	1.7865		1.7865
H5	1.0837	2.4930	1.7865	1.7865

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	107.874	Br2	C1	H4	107.874
Br2	C1	H5	107.874	H3	C1	H4	111.021
H3	C1	H5	111.021	H4	C1	H5	111.021

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

using model chemistry: mPW1PW91/cc-pVTZ-PP

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	-0.236
2	Br	-0.112
3	H	0.116
4	H	0.116
5	H	0.116

	x	y	z	Total
	0.000	0.000	-1.841	1.841
CHELPG
AIM
ESP

<r²>	46.783
(<r²>)^1/2	6.840

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

using model chemistry: mPW1PW91/cc-pVTZ-PP

States and conformations

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