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	hartrees
Energy at 0K	-2611.098363
Energy at 298.15K
HF Energy	-2611.098363
Nuclear repulsion energy	89.774709

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	3011	2987	10.36	168.55	0.00	0.01
2	A₁	1260	1250	6.85	0.27	0.00	0.00
3	A₁	635	630	7.31	16.76	0.13	0.24
4	E	3122	3098	0.00	54.71	0.75	0.86
4	E	3122	3098	0.00	54.67	0.75	0.86
5	E	1396	1385	8.18	3.53	0.75	0.86
5	E	1396	1385	8.18	3.51	0.75	0.86
6	E	925	918	4.94	0.28	0.75	0.86
6	E	925	918	4.94	0.27	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.505
Br2	0.000	0.000	0.416
H3	0.000	1.039	-1.845
H4	0.900	-0.519	-1.845
H5	-0.900	-0.519	-1.845

	C1	Br2	H3	H4	H5
C1		1.9210	1.0932	1.0932	1.0932
Br2	1.9210		2.4883	2.4883	2.4883
H3	1.0932	2.4883		1.7996	1.7996
H4	1.0932	2.4883	1.7996		1.7996
H5	1.0932	2.4883	1.7996	1.7996

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	108.124	Br2	C1	H4	108.124
Br2	C1	H5	108.124	H3	C1	H4	110.784
H3	C1	H5	110.784	H4	C1	H5	110.784

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

using model chemistry: SVWN/aug-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	-0.737
2	Br	0.042
3	H	0.232
4	H	0.232
5	H	0.232

	x	y	z	Total
	0.000	0.000	-1.821	1.821
CHELPG
AIM
ESP

<r²>	48.568
(<r²>)^1/2	6.969

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

using model chemistry: SVWN/aug-cc-pVTZ

States and conformations

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