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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	-2598.945112
Energy at 298.15K	-2598.948779
HF Energy	-2598.814535
Nuclear repulsion energy	77.727937

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3190	3094
2	A'	1432	1389
3	A'	647	628
4	A'	193	188
5	A"	3348	3247
6	A"	912	885

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	1.552	0.000
Br2	0.004	-0.383	0.000
H3	-0.088	2.050	0.955
H4	-0.088	2.050	-0.955

	C1	Br2	H3	H4
C1		1.9355	1.0811	1.0811
Br2	1.9355		2.6154	2.6154
H3	1.0811	2.6154		1.9110
H4	1.0811	2.6154	1.9110

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

using model chemistry: MP4/3-21G

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	-2598.945099
Energy at 298.15K
HF Energy	-2598.814517
Nuclear repulsion energy	77.781578

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3194	3097
2	A₁	1432	1389
3	A₁	648	629
4	B₁	147i	143i
5	B₂	3353	3251
6	B₂	909	881

Atom	y (Å)	z (Å)
C1	0.000	-1.550
Br2	0.000	0.383
H3	0.957	-2.053
H4	-0.957	-2.053

	C1	Br2	H3	H4
C1		1.9335	1.0807	1.0807
Br2	1.9335		2.6172	2.6172
H3	1.0807	2.6172		1.9135
H4	1.0807	2.6172	1.9135

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.388		Br2	C1	H4	117.388
H3	C1	H4	124.208

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.716		Br2	C1	H4	117.716
H3	C1	H4	124.567

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

using model chemistry: MP4/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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