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	hartrees
Energy at 0K	-2614.182723
Energy at 298.15K
HF Energy	-2614.182723
Nuclear repulsion energy	89.386971

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	3095	3095	16.78	146.50	0.00	0.00
2	A₁	1349	1349	15.52	1.55	0.12	0.22
3	A₁	638	638	10.69	22.33	0.16	0.28
4	E	3204	3204	1.32	51.15	0.75	0.86
4	E	3204	3204	1.32	51.49	0.75	0.86
5	E	1483	1483	6.64	3.26	0.75	0.86
5	E	1483	1483	6.66	3.26	0.75	0.86
6	E	976	976	3.92	0.28	0.75	0.86
6	E	976	976	3.92	0.29	0.75	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.516
Br2	0.000	0.000	0.419
H3	0.000	1.030	-1.853
H4	0.892	-0.515	-1.853
H5	-0.892	-0.515	-1.853

	C1	Br2	H3	H4	H5
C1		1.9351	1.0836	1.0836	1.0836
Br2	1.9351		2.4940	2.4940	2.4940
H3	1.0836	2.4940		1.7842	1.7842
H4	1.0836	2.4940	1.7842		1.7842
H5	1.0836	2.4940	1.7842	1.7842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	108.079	Br2	C1	H4	108.079
Br2	C1	H5	108.079	H3	C1	H4	110.826
H3	C1	H5	110.826	H4	C1	H5	110.826

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

using model chemistry: wB97X-D/aug-cc-pVQZ

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	-0.410
2	Br	0.015
3	H	0.132
4	H	0.132
5	H	0.132

	x	y	z	Total
	0.000	0.000	-1.905	1.905
CHELPG
AIM
ESP

	x	y	z
x	4.855	0.000	0.000
y	0.000	4.852	-0.001
z	0.000	-0.001	6.705

<r²>	48.769
(<r²>)^1/2	6.983

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

using model chemistry: wB97X-D/aug-cc-pVQZ

States and conformations

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