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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	-2611.831866
Energy at 298.15K	-2611.835696
HF Energy	-2611.452413
Nuclear repulsion energy	81.394731

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3231	3231
2	A'	1425	1425
3	A'	739	739
4	A'	271	271
5	A"	3387	3387
6	A"	951	951

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.471	0.000
Br2	0.000	-0.365	0.000
H3	-0.001	1.976	0.947
H4	-0.001	1.976	-0.947

	C1	Br2	H3	H4
C1		1.8359	1.0733	1.0733
Br2	1.8359		2.5252	2.5252
H3	1.0733	2.5252		1.8943
H4	1.0733	2.5252	1.8943

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

using model chemistry: ROMP2/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)
1	A₁	3231	3231
2	A₁	1425	1425
3	A₁	739	739
4	B₁	268	268
5	B₂	3387	3387
6	B₂	951	951

Atom	y (Å)	z (Å)
C1	0.000	-1.471
Br2	0.000	0.365
H3	0.947	-1.975
H4	-0.947	-1.975

	C1	Br2	H3	H4
C1		1.8360	1.0732	1.0732
Br2	1.8360		2.5249	2.5249
H3	1.0732	2.5249		1.8946
H4	1.0732	2.5249	1.8946

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	118.063		Br2	C1	H4	118.063
H3	C1	H4	123.874

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

Number	Element	Mulliken
1	C	-0.235
2	Br	-0.067
3	H	0.151
4	H	0.151

<r²>	42.393
(<r²>)^1/2	6.511

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

using model chemistry: ROMP2/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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