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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	²A^'
1	2	yes	C2V	²A₁

	hartrees
Energy at 0K	-2610.418276
Energy at 298.15K	-2610.422111
HF Energy	-2610.418276
Nuclear repulsion energy	81.801287

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3102	3077	1.11
2	A'	1316	1305	7.36
3	A'	746	740	12.00
4	A'	287	284	73.16
5	A"	3254	3229	3.50
6	A"	899	892	1.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.460	0.000
Br2	0.000	-0.363	0.000
H3	-0.001	1.966	0.960
H4	-0.001	1.966	-0.960

	C1	Br2	H3	H4
C1		1.8226	1.0857	1.0857
Br2	1.8226		2.5191	2.5191
H3	1.0857	2.5191		1.9209
H4	1.0857	2.5191	1.9209

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

using model chemistry: SVWN/aug-cc-pVTZ

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	-2610.418287
Energy at 298.15K
HF Energy	-2610.418287
Nuclear repulsion energy	81.811386

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	3101	3076	1.12	136.71	0.07	0.13
2	A₁	1315	1305	7.34	1.23	0.60	0.75
3	A₁	742	736	12.03	12.82	0.09	0.17
4	B₁	286	284	73.13	1.72	0.75	0.86
5	B₂	3254	3228	3.49	57.68	0.75	0.86
6	B₂	899	891	1.26	0.77	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.460
Br2	0.000	0.363
H3	0.960	-1.966
H4	-0.960	-1.966

	C1	Br2	H3	H4
C1		1.8224	1.0856	1.0856
Br2	1.8224		2.5188	2.5188
H3	1.0856	2.5188		1.9209
H4	1.0856	2.5188	1.9209

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.792		Br2	C1	H4	117.792
H3	C1	H4	124.415

Number	Element	Mulliken
1	C	-0.848
2	Br	0.268
3	H	0.290
4	H	0.290

	x	y	z	Total
	-0.002	0.707	0.000	0.707
CHELPG
AIM
ESP

<r²>	42.265
(<r²>)^1/2	6.501

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

using model chemistry: SVWN/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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