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	hartrees
Energy at 0K	-2614.310242
Energy at 298.15K
HF Energy	-2614.310242
Nuclear repulsion energy	89.364321

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	15.79	149.43	0.00	0.01
2	A₁	1333	1333	15.47	1.19	0.15	0.26
3	A₁	630	630	10.99	21.16	0.16	0.27
4	E	3210	3210	1.03	52.77	0.75	0.86
4	E	3210	3210	1.03	52.11	0.75	0.86
5	E	1475	1475	6.34	3.44	0.75	0.86
5	E	1475	1475	6.35	3.41	0.75	0.86
6	E	970	970	3.87	0.22	0.75	0.86
6	E	970	970	3.87	0.19	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	-1.850
H4	0.893	-0.516	-1.850
H5	-0.893	-0.516	-1.850

	C1	Br2	H3	H4	H5
C1		1.9363	1.0836	1.0836	1.0836
Br2	1.9363		2.4925	2.4925	2.4925
H3	1.0836	2.4925		1.7861	1.7861
H4	1.0836	2.4925	1.7861		1.7861
H5	1.0836	2.4925	1.7861	1.7861

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	107.891	Br2	C1	H4	107.891
Br2	C1	H5	107.891	H3	C1	H4	111.004
H3	C1	H5	111.004	H4	C1	H5	111.005

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

using model chemistry: mPW1PW91/daug-cc-pVTZ

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	-0.550
2	Br	-0.399
3	H	0.316
4	H	0.316
5	H	0.316

	x	y	z	Total
	0.000	0.000	-1.910	1.910
CHELPG
AIM
ESP

<r²>	48.772
(<r²>)^1/2	6.984

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

using model chemistry: mPW1PW91/daug-cc-pVTZ

States and conformations

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