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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	-20.151428
Energy at 298.15K	-20.155134
HF Energy	-20.151428
Nuclear repulsion energy	14.672030

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3170	3070	13.63
2	A'	1356	1313	26.86
3	A'	650	630	24.60
4	A'	223	216	188.50
5	A"	3355	3249	6.05
6	A"	921	892	6.33

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	1.548	0.000
Br2	-0.000	-0.382	0.000
H3	0.000	2.041	0.972
H4	0.000	2.041	-0.972

	C1	Br2	H3	H4
C1		1.9294	1.0903	1.0903
Br2	1.9294		2.6106	2.6106
H3	1.0903	2.6106		1.9447
H4	1.0903	2.6106	1.9447

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

using model chemistry: B3LYP/CEP-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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-20.151431
Energy at 298.15K
HF Energy	-20.151431
Nuclear repulsion energy	14.671787

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3170	3070	13.60	142.90	0.19	0.31
2	A₁	1356	1313	26.90	2.56	0.51	0.68
3	A₁	650	630	24.55	16.96	0.34	0.51
4	B₁	227	220	188.41	0.90	0.75	0.86
5	B₂	3354	3248	6.08	53.87	0.75	0.86
6	B₂	921	892	6.33	9.35	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.547
Br2	0.000	0.382
H3	0.972	-2.041
H4	-0.972	-2.041

	C1	Br2	H3	H4
C1		1.9294	1.0904	1.0904
Br2	1.9294		2.6108	2.6108
H3	1.0904	2.6108		1.9446
H4	1.0904	2.6108	1.9446

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	116.903		Br2	C1	H4	116.903
H3	C1	H4	126.194

Number	Element	Mulliken
1	C	-0.517
2	Br	0.050
3	H	0.233
4	H	0.233

	x	y	z	Total
	0.001	1.324	0.000	1.324
CHELPG
AIM
ESP

<r²>	33.807
(<r²>)^1/2	5.814

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

using model chemistry: B3LYP/CEP-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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