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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	-2610.971151
Energy at 298.15K
HF Energy	-2610.971151
Nuclear repulsion energy	80.914861

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3221	3068	4.62
2	A'	1420	1353	18.72
3	A'	717	683	19.96
4	A'	35i	33i	93.62
5	A"	3380	3220	0.78
6	A"	966	920	1.91

Atom	x (Å)	y (Å)	z (Å)
C1	-0.007	1.484	0.000
Br2	-0.007	-0.367	0.000
H3	0.134	1.974	0.954
H4	0.134	1.974	-0.954

	C1	Br2	H3	H4
C1		1.8510	1.0815	1.0815
Br2	1.8510		2.5317	2.5317
H3	1.0815	2.5317		1.9079
H4	1.0815	2.5317	1.9079

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

using model chemistry: wB97X-D/cc-pVDZ

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	-2613.413579
Energy at 298.15K
HF Energy	-2613.413579
Nuclear repulsion energy	80.695679

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	3186	3035	3.47	121.32	0.11	0.21
2	A₁	1366	1302	16.80	1.34	0.74	0.85
3	A₁	726	692	20.04	8.16	0.24	0.39
4	B₁	122i	116i	74.90	0.14	0.75	0.86
5	B₂	3351	3193	1.56	60.00	0.75	0.86
6	B₂	921	877	1.39	3.99	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.483
Br2	0.000	0.368
H3	0.963	-1.990
H4	-0.963	-1.990

	C1	Br2	H3	H4
C1		1.8507	1.0885	1.0885
Br2	1.8507		2.5474	2.5474
H3	1.0885	2.5474		1.9256
H4	1.0885	2.5474	1.9256

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	116.933		Br2	C1	H4	116.933
H3	C1	H4	123.788

Number	Element	Mulliken
1	C	-0.280
2	Br	-0.099
3	H	0.190
4	H	0.190

	x	y	z	Total
	0.022	1.088	0.000	1.088
CHELPG
AIM
ESP

	x	y	z
x	3.287	0.001	0.000
y	0.001	5.988	0.000
z	0.000	0.000	3.552

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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