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

	hartrees
Energy at 0K	-2609.375376
Energy at 298.15K	-2609.378938
HF Energy	-2609.053555
Nuclear repulsion energy	81.268616

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3231	3061	2.97
2	A'	1423	1348	17.33
3	A'	749	710	12.64
4	A'	96	91	60.45
5	A"	3379	3201	0.63
6	A"	954	904	0.60

Atom	x (Å)	y (Å)	z (Å)
C1	-0.002	1.472	0.000
Br2	-0.002	-0.366	0.000
H3	0.041	1.984	0.947
H4	0.041	1.984	-0.947

	C1	Br2	H3	H4
C1		1.8375	1.0777	1.0777
Br2	1.8375		2.5338	2.5338
H3	1.0777	2.5338		1.8944
H4	1.0777	2.5338	1.8944

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

using model chemistry: QCISD/6-31G(2df,p)

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	-2609.375375
Energy at 298.15K
HF Energy	-2609.053535
Nuclear repulsion energy	81.293967

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3232	3062	2.88
2	A₁	1424	1349	17.36
3	A₁	750	711	12.51
4	B₁	60i	57i	61.19
5	B₂	3379	3202	0.66
6	B₂	954	903	0.60

Atom	y (Å)	z (Å)
C1	0.000	-1.471
Br2	0.000	0.366
H3	0.947	-1.985
H4	-0.947	-1.985

	C1	Br2	H3	H4
C1		1.8367	1.0776	1.0776
Br2	1.8367		2.5339	2.5339
H3	1.0776	2.5339		1.8948
H4	1.0776	2.5339	1.8948

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	118.379		Br2	C1	H4	118.379
H3	C1	H4	123.028

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	118.457		Br2	C1	H4	118.457
H3	C1	H4	123.086

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

using model chemistry: QCISD/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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