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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	²A^'
1	2	yes	C2V	²A₁

	hartrees
Energy at 0K	-2610.823838
Energy at 298.15K	-2610.827709
HF Energy	-2610.823838
Nuclear repulsion energy	80.328988

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3197	3067	7.72
2	A'	1416	1359	26.51
3	A'	699	671	21.80
4	A'	332	318	68.37
5	A"	3348	3212	0.29
6	A"	940	902	1.32

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	1.496	0.000
Br2	-0.008	-0.370	0.000
H3	0.170	1.980	0.952
H4	0.170	1.980	-0.952

	C1	Br2	H3	H4
C1		1.8661	1.0822	1.0822
Br2	1.8661		2.5411	2.5411
H3	1.0822	2.5411		1.9039
H4	1.0822	2.5411	1.9039

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

using model chemistry: TPSSh/6-31G*

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	-2610.823761
Energy at 298.15K
HF Energy	-2610.823761
Nuclear repulsion energy	80.383848

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	3204	3074	5.75	113.89	0.12	0.22
2	A₁	1412	1355	27.71	2.63	0.63	0.77
3	A₁	694	666	20.11	8.86	0.22	0.37
4	B₁	233i	223i	81.75	0.43	0.75	0.86
5	B₂	3360	3224	0.02	62.55	0.75	0.86
6	B₂	929	892	1.50	4.40	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.492
Br2	0.000	0.370
H3	0.957	-1.993
H4	-0.957	-1.993

	C1	Br2	H3	H4
C1		1.8615	1.0801	1.0801
Br2	1.8615		2.5494	2.5494
H3	1.0801	2.5494		1.9131
H4	1.0801	2.5494	1.9131

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	116.516		Br2	C1	H4	116.516
H3	C1	H4	123.187

Number	Element	Mulliken
1	C	-0.355
2	Br	-0.059
3	H	0.207
4	H	0.207

	x	y	z	Total
	0.281	1.082	0.000	1.118
CHELPG
AIM
ESP

	x	y	z
x	2.404	0.071	0.000
y	0.071	5.485	0.000
z	0.000	0.000	3.184

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

using model chemistry: TPSSh/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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