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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	-2609.091442
Energy at 298.15K	-2609.095374
HF Energy	-2608.866731
Nuclear repulsion energy	80.117648

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3267	3018	6.25
2	A'	1456	1345	26.21
3	A'	705	651	19.66
4	A'	378	349	60.55
5	A"	3417	3156	0.00
6	A"	970	896	1.08

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	1.500	0.000
Br2	-0.008	-0.371	0.000
H3	0.156	1.989	0.947
H4	0.156	1.989	-0.947

	C1	Br2	H3	H4
C1		1.8705	1.0781	1.0781
Br2	1.8705		2.5478	2.5478
H3	1.0781	2.5478		1.8934
H4	1.0781	2.5478	1.8934

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

using model chemistry: CID/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	-2609.091334
Energy at 298.15K
HF Energy	-2608.866458
Nuclear repulsion energy	80.198929

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3277	3027	4.42
2	A₁	1454	1343	27.94
3	A₁	708	654	17.72
4	B₁	276i	255i	76.07
5	B₂	3432	3170	0.17
6	B₂	960	886	1.23

Atom	y (Å)	z (Å)
C1	0.000	-1.496
Br2	0.000	0.371
H3	0.952	-2.000
H4	-0.952	-2.000

	C1	Br2	H3	H4
C1		1.8669	1.0770	1.0770
Br2	1.8669		2.5548	2.5548
H3	1.0770	2.5548		1.9035
H4	1.0770	2.5548	1.9035

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	116.986		Br2	C1	H4	116.986
H3	C1	H4	122.830

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.908		Br2	C1	H4	117.908
H3	C1	H4	124.184

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

using model chemistry: CID/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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