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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	-2611.855733
Energy at 298.15K	-2611.859344
HF Energy	-2611.458325
Nuclear repulsion energy	80.952776

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3205	3016	5.15
2	A'	1419	1336	19.66
3	A'	726	683	14.78
4	A'	128	121	64.75
5	A"	3355	3157	0.52
6	A"	943	887	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	1.480	0.000
Br2	-0.000	-0.367	0.000
H3	0.001	1.985	0.949
H4	0.001	1.985	-0.949

	C1	Br2	H3	H4
C1		1.8472	1.0747	1.0747
Br2	1.8472		2.5364	2.5364
H3	1.0747	2.5364		1.8973
H4	1.0747	2.5364	1.8973

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

using model chemistry: CCSD/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	3205	3016	5.14
2	A₁	1419	1336	19.70
3	A₁	726	683	14.76
4	B₁	129	122	64.73
5	B₂	3354	3157	0.51
6	B₂	943	887	0.84

Atom	y (Å)	z (Å)
C1	0.000	-1.480
Br2	0.000	0.367
H3	0.949	-1.985
H4	-0.949	-1.985

	C1	Br2	H3	H4
C1		1.8470	1.0747	1.0747
Br2	1.8470		2.5364	2.5364
H3	1.0747	2.5364		1.8970
H4	1.0747	2.5364	1.8970

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	118.034		Br2	C1	H4	118.034
H3	C1	H4	123.932

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	118.049		Br2	C1	H4	118.049
H3	C1	H4	123.902

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

using model chemistry: CCSD/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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