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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	-2613.391706
Energy at 298.15K	-2613.395657
HF Energy	-2613.391706
Nuclear repulsion energy	80.597986

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3211	3211	6.97
2	A'	1416	1416	18.48
3	A'	719	719	23.58
4	A'	388	388	73.23
5	A"	3363	3363	0.05
6	A"	964	964	2.76

Atom	x (Å)	y (Å)	z (Å)
C1	-0.007	1.489	0.000
Br2	-0.007	-0.368	0.000
H3	0.150	1.978	0.948
H4	0.150	1.978	-0.948

	C1	Br2	H3	H4
C1		1.8578	1.0779	1.0779
Br2	1.8578		2.5355	2.5355
H3	1.0779	2.5355		1.8956
H4	1.0779	2.5355	1.8956

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

using model chemistry: M06-2X/6-311G*

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	-2613.391648
Energy at 298.15K
HF Energy	-2613.391648
Nuclear repulsion energy	80.664402

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	3213	3213	5.17	110.63	0.14	0.24
2	A₁	1409	1409	19.98	0.98	0.75	0.86
3	A₁	716	716	21.93	7.41	0.25	0.41
4	B₁	256i	256i	86.32	0.00	0.75	0.86
5	B₂	3371	3371	0.35	54.83	0.75	0.86
6	B₂	950	950	2.76	4.25	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.486
Br2	0.000	0.368
H3	0.952	-1.988
H4	-0.952	-1.988

	C1	Br2	H3	H4
C1		1.8547	1.0766	1.0766
Br2	1.8547		2.5420	2.5420
H3	1.0766	2.5420		1.9047
H4	1.0766	2.5420	1.9047

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	116.958		Br2	C1	H4	116.958
H3	C1	H4	123.126

Number	Element	Mulliken
1	C	-0.560
2	Br	0.019
3	H	0.270
4	H	0.270

	x	y	z	Total
	0.293	1.147	0.000	1.184
CHELPG
AIM
ESP

	x	y	z
x	2.245	0.047	0.000
y	0.047	5.543	0.000
z	0.000	0.000	2.819

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

using model chemistry: M06-2X/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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