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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	-2583.222587
Energy at 298.15K	-2583.226700
HF Energy	-2583.174741
Nuclear repulsion energy	79.736875

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3438	3056	0.50
2	A'	1604	1426	34.05
3	A'	820	729	16.33
4	A'	643	572	11.86
5	A"	3616	3214	0.66
6	A"	1051	934	1.99

Atom	x (Å)	y (Å)	z (Å)
C1	-0.013	1.503	0.000
Br2	-0.013	-0.372	0.000
H3	0.262	2.006	0.938
H4	0.262	2.006	-0.938

	C1	Br2	H3	H4
C1		1.8749	1.0993	1.0993
Br2	1.8749		2.5713	2.5713
H3	1.0993	2.5713		1.8755
H4	1.0993	2.5713	1.8755

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

using model chemistry: MP2=FULL/STO-3G

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	-2583.221618
Energy at 298.15K
HF Energy	-2583.174307
Nuclear repulsion energy	79.878631

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	3466	3081	0.04	37.11	0.12	0.22
2	A₁	1590	1414	43.22	8.71	0.75	0.86
3	A₁	824	732	14.80	6.90	0.34	0.51
4	B₁	499i	443i	29.90	0.94	0.75	0.86
5	B₂	3652	3246	0.02	26.31	0.75	0.86
6	B₂	1015	903	1.87	4.86	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.494
Br2	0.000	0.373
H3	0.950	-2.040
H4	-0.950	-2.040

	C1	Br2	H3	H4
C1		1.8672	1.0953	1.0953
Br2	1.8672		2.5928	2.5928
H3	1.0953	2.5928		1.8998
H4	1.0953	2.5928	1.8998

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.261		Br2	C1	H4	117.261
H3	C1	H4	117.082

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	119.858		Br2	C1	H4	119.858
H3	C1	H4	120.283

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

using model chemistry: MP2=FULL/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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