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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	²A^'
1	2	no	C2V	²A₁

	hartrees
Energy at 0K	-2609.117328
Energy at 298.15K	-2609.121218
HF Energy	-2608.866550
Nuclear repulsion energy	79.830274

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3198	3077
2	A'	1423	1369
3	A'	685	659
4	A'	353	340
5	A"	3346	3219
6	A"	947	912

Atom	x (Å)	y (Å)	z (Å)
C1	-0.007	1.505	0.000
Br2	-0.007	-0.372	0.000
H3	0.152	1.996	0.952
H4	0.152	1.996	-0.952

	C1	Br2	H3	H4
C1		1.8770	1.0832	1.0832
Br2	1.8770		2.5574	2.5574
H3	1.0832	2.5574		1.9044
H4	1.0832	2.5574	1.9044

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

using model chemistry: CCSD(T)/6-31G*

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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	hartrees
Energy at 0K	-2609.117236
Energy at 298.15K
HF Energy	-2608.866292
Nuclear repulsion energy	79.928513

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3208	3086
2	A₁	1422	1368
3	A₁	689	663
4	B₁	260i	251i
5	B₂	3360	3232
6	B₂	938	902

Atom	y (Å)	z (Å)
C1	0.000	-1.501
Br2	0.000	0.372
H3	0.957	-2.007
H4	-0.957	-2.007

	C1	Br2	H3	H4
C1		1.8729	1.0821	1.0821
Br2	1.8729		2.5638	2.5638
H3	1.0821	2.5638		1.9132
H4	1.0821	2.5638	1.9132

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	116.966		Br2	C1	H4	116.966
H3	C1	H4	123.048

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.866		Br2	C1	H4	117.866
H3	C1	H4	124.267

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

using model chemistry: CCSD(T)/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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