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	hartrees
Energy at 0K	-2614.038105
Energy at 298.15K
HF Energy	-2614.038105
Nuclear repulsion energy	88.884576

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3086	2978	16.06
2	A₁	1306	1261	21.21
3	A₁	616	594	12.14
4	E	3213	3100	1.16
4	E	3213	3100	1.16
5	E	1443	1392	6.90
5	E	1443	1392	6.90
6	E	953	920	6.35
6	E	953	920	6.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.523
Br2	0.000	0.000	0.421
H3	0.000	1.042	-1.861
H4	0.903	-0.521	-1.861
H5	-0.903	-0.521	-1.861

	C1	Br2	H3	H4	H5
C1		1.9441	1.0957	1.0957	1.0957
Br2	1.9441		2.5086	2.5086	2.5086
H3	1.0957	2.5086		1.8055	1.8055
H4	1.0957	2.5086	1.8055		1.8055
H5	1.0957	2.5086	1.8055	1.8055

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	107.949	Br2	C1	H4	107.949
Br2	C1	H5	107.949	H3	C1	H4	110.950
H3	C1	H5	110.950	H4	C1	H5	110.950

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

using model chemistry: B3PW91/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	-0.176
2	Br	-0.128
3	H	0.101
4	H	0.101
5	H	0.101

	x	y	z	Total
	0.000	0.000	-1.859	1.859
CHELPG
AIM
ESP

<r²>	48.898
(<r²>)^1/2	6.993

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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