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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	-52.609876
Energy at 298.15K	-52.613646
HF Energy	-52.609876
Nuclear repulsion energy	20.566784

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3191	3068	8.61
2	A'	1374	1321	21.03
3	A'	650	625	24.63
4	A'	269	259	163.24
5	A"	3377	3246	1.71
6	A"	931	895	5.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.540	0.000
Br2	0.000	-0.380	0.000
H3	-0.000	2.032	0.964
H4	-0.000	2.032	-0.964

	C1	Br2	H3	H4
C1		1.9202	1.0825	1.0825
Br2	1.9202		2.5977	2.5977
H3	1.0825	2.5977		1.9286
H4	1.0825	2.5977	1.9286

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

using model chemistry: B3LYP/SDD

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	-52.609874
Energy at 298.15K
HF Energy	-52.609874
Nuclear repulsion energy	20.565626

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	3190	3066	8.60	127.81	0.13	0.23
2	A₁	1373	1320	21.07	0.54	0.43	0.60
3	A₁	650	624	24.66	14.13	0.37	0.54
4	B₁	267	257	163.28	1.65	0.75	0.86
5	B₂	3376	3245	1.69	48.54	0.75	0.86
6	B₂	930	894	5.24	5.64	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.540
Br2	0.000	0.380
H3	0.964	-2.032
H4	-0.964	-2.032

	C1	Br2	H3	H4
C1		1.9204	1.0825	1.0825
Br2	1.9204		2.5977	2.5977
H3	1.0825	2.5977		1.9289
H4	1.0825	2.5977	1.9289

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.026		Br2	C1	H4	117.026
H3	C1	H4	125.947

Number	Element	Mulliken
1	C	-0.578
2	Br	0.055
3	H	0.261
4	H	0.261

	x	y	z	Total
	-0.001	1.232	0.000	1.232
CHELPG
AIM
ESP

<r²>	38.400
(<r²>)^1/2	6.197

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

using model chemistry: B3LYP/SDD

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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