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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	-19.806327
Energy at 298.15K	-19.810066
HF Energy	-19.714519
Nuclear repulsion energy	14.621308

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3190	3083	23.19
2	A'	1417	1370	30.66
3	A'	674	651	19.46
4	A'	231	223	143.13
5	A"	3371	3257	7.53
6	A"	956	924	4.41

Atom	x (Å)	y (Å)	z (Å)
C1	-0.005	1.551	0.000
Br2	-0.005	-0.383	0.000
H3	0.100	2.051	0.970
H4	0.100	2.051	-0.970

	C1	Br2	H3	H4
C1		1.9347	1.0956	1.0956
Br2	1.9347		2.6220	2.6220
H3	1.0956	2.6220		1.9391
H4	1.0956	2.6220	1.9391

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

using model chemistry: MP2/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	-19.806311
Energy at 298.15K
HF Energy	-19.714495
Nuclear repulsion energy	14.627703

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	3195	3087	22.35	138.16	0.19	0.32
2	A₁	1416	1368	31.60	2.98	0.52	0.68
3	A₁	675	652	18.33	16.27	0.33	0.50
4	B₁	169i	164i	162.66	0.48	0.75	0.86
5	B₂	3379	3265	6.19	49.54	0.75	0.86
6	B₂	954	922	4.90	9.93	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.550
Br2	0.000	0.383
H3	0.972	-2.054
H4	-0.972	-2.054

	C1	Br2	H3	H4
C1		1.9330	1.0950	1.0950
Br2	1.9330		2.6235	2.6235
H3	1.0950	2.6235		1.9445
H4	1.0950	2.6235	1.9445

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.109		Br2	C1	H4	117.109
H3	C1	H4	124.501

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.388		Br2	C1	H4	117.388
H3	C1	H4	125.223

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

using model chemistry: MP2/CEP-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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