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	hartrees
Energy at 0K	-2613.386055
Energy at 298.15K
HF Energy	-2613.386055
Nuclear repulsion energy	80.740527

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	3160	3160	4.64	127.36	0.08	0.15
2	A₁	1386	1386	19.84	1.13	0.28	0.44
3	A₁	703	703	17.41	10.97	0.09	0.17
4	B₁	47i	47i	62.94	1.02	0.75	0.86
5	B₂	3318	3318	0.54	56.23	0.75	0.86
6	B₂	925	925	0.77	0.73	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.485
Br2	0.000	0.368
H3	0.954	-1.985
H4	-0.954	-1.985

	C1	Br2	H3	H4
C1		1.8529	1.0769	1.0769
Br2	1.8529		2.5388	2.5388
H3	1.0769	2.5388		1.9076
H4	1.0769	2.5388	1.9076

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.664		Br2	C1	H4	117.664
H3	C1	H4	124.671

All results from a given calculation for CH₂Br (bromomethyl radical)

using model chemistry: TPSSh/aug-cc-pVQZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

	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	-1.092
2	Br	0.138
3	H	0.477
4	H	0.477

	x	y	z	Total
	0.000	0.000	-1.026	1.026
CHELPG
AIM
ESP

<r²>	42.809
(<r²>)^1/2	6.543

All results from a given calculation for CH2Br (bromomethyl radical)

using model chemistry: TPSSh/aug-cc-pVQZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

All results from a given calculation for CH₂Br (bromomethyl radical)