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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	-2611.851910
Energy at 298.15K	-2611.855520
HF Energy	-2611.458325
Nuclear repulsion energy	80.992493

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3218	3004	5.12
2	A'	1427	1332	20.55
3	A'	730	682	15.43
4	A'	126	118	64.27
5	A"	3369	3146	0.75
6	A"	948	885	0.87

Atom	y (Å)	z (Å)
C1	-1.479	0.000
Br2	0.367	0.000
H3	-1.985	0.947
H4	-1.985	-0.947

	C1	Br2	H3	H4
C1		1.8462	1.0741	1.0741
Br2	1.8462		2.5357	2.5357
H3	1.0741	2.5357		1.8950
H4	1.0741	2.5357	1.8950

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

using model chemistry: CCD/cc-pVTZ

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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Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3218	3004	5.13
2	A₁	1427	1332	20.55
3	A₁	731	682	15.41
4	B₁	128	119	64.25
5	B₂	3369	3146	0.75
6	B₂	947	885	0.87

	C1	Br2	H3	H4
C1		1.8460	1.0741	1.0741
Br2	1.8460		2.5357	2.5357
H3	1.0741	2.5357		1.8947
H4	1.0741	2.5357	1.8947

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	118.097		Br2	C1	H4	118.097
H3	C1	H4	123.806

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	118.111		Br2	C1	H4	118.111
H3	C1	H4	123.779

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

using model chemistry: CCD/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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