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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	-2611.685307
Energy at 298.15K	-2611.688783
HF Energy	-2611.372653
Nuclear repulsion energy	80.089962

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3176	3085
2	A'	1387	1347
3	A'	705	684
4	A'	62	60
5	A"	3332	3236
6	A"	919	893

Atom	x (Å)	y (Å)	z (Å)
C1	-0.002	1.496	0.000
Br2	-0.002	-0.371	0.000
H3	0.039	2.003	0.964
H4	0.039	2.003	-0.964

	C1	Br2	H3	H4
C1		1.8667	1.0897	1.0897
Br2	1.8667		2.5622	2.5622
H3	1.0897	2.5622		1.9274
H4	1.0897	2.5622	1.9274

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

using model chemistry: CCSD(T)=FULL/aug-cc-pVDZ

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	-2611.685306
Energy at 298.15K
HF Energy	-2611.372640
Nuclear repulsion energy	80.080252

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3177	3085
2	A₁	1387	1347
3	A₁	704	684
4	B₁	89i	86i
5	B₂	3333	3237
6	B₂	918	892

Atom	y (Å)	z (Å)
C1	0.000	-1.496
Br2	0.000	0.371
H3	0.964	-2.004
H4	-0.964	-2.004

	C1	Br2	H3	H4
C1		1.8669	1.0896	1.0896
Br2	1.8669		2.5628	2.5628
H3	1.0896	2.5628		1.9281
H4	1.0896	2.5628	1.9281

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.727		Br2	C1	H4	117.727
H3	C1	H4	124.351

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.771		Br2	C1	H4	117.771
H3	C1	H4	124.458

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

using model chemistry: CCSD(T)=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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