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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	-2611.120929
Energy at 298.15K	-2611.124531
HF Energy	-2611.120929
Nuclear repulsion energy	81.187501

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	3072	3.57
2	A'	1396	1347	18.05
3	A'	735	709	15.42
4	A'	124	120	59.63
5	A"	3335	3218	0.09
6	A"	940	908	0.61

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	1.473	0.000
Br2	-0.000	-0.366	0.000
H3	0.002	1.985	0.950
H4	0.002	1.985	-0.950

	C1	Br2	H3	H4
C1		1.8394	1.0790	1.0790
Br2	1.8394		2.5354	2.5354
H3	1.0790	2.5354		1.9004
H4	1.0790	2.5354	1.9004

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

using model chemistry: B3LYP/6-31G(2df,p)

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	-2611.120926
Energy at 298.15K
HF Energy	-2611.120926
Nuclear repulsion energy	81.199771

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	3183	3071	3.58	98.81	0.12	0.21
2	A₁	1396	1347	17.99	2.57	0.74	0.85
3	A₁	730	704	15.45	9.38	0.14	0.25
4	B₁	128	124	59.62	0.24	0.75	0.86
5	B₂	3333	3217	0.08	55.47	0.75	0.86
6	B₂	940	907	0.60	2.26	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.473
Br2	0.000	0.366
H3	0.950	-1.985
H4	-0.950	-1.985

	C1	Br2	H3	H4
C1		1.8391	1.0790	1.0790
Br2	1.8391		2.5354	2.5354
H3	1.0790	2.5354		1.8999
H4	1.0790	2.5354	1.8999

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	118.280		Br2	C1	H4	118.280
H3	C1	H4	123.439

Number	Element	Mulliken
1	C	-0.378
2	Br	0.063
3	H	0.158
4	H	0.158

	x	y	z	Total
	0.003	0.986	0.000	0.986
CHELPG
AIM
ESP

	x	y	z
x	3.194	0.001	0.000
y	0.001	5.879	0.000
z	0.000	0.000	3.825

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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