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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	-2599.032959
Energy at 298.15K	-2599.036707
HF Energy	-2599.032959
Nuclear repulsion energy	79.925676

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3324	3000	8.13
2	A'	1514	1366	38.91
3	A'	721	650	17.95
4	A'	212	191	77.23
5	A"	3482	3142	0.03
6	A"	1003	905	1.76

Atom	x (Å)	y (Å)	z (Å)
C1	-0.004	1.505	0.000
Br2	-0.004	-0.372	0.000
H3	0.086	2.000	0.942
H4	0.086	2.000	-0.942

	C1	Br2	H3	H4
C1		1.8772	1.0683	1.0683
Br2	1.8772		2.5543	2.5543
H3	1.0683	2.5543		1.8846
H4	1.0683	2.5543	1.8846

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

using model chemistry: HF/3-21G*

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	-2599.032949
Energy at 298.15K
HF Energy	-2599.032949
Nuclear repulsion energy	79.946253

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	3327	3003	7.52	103.36	0.12	0.21
2	A₁	1512	1364	40.16	2.18	0.68	0.81
3	A₁	721	651	17.28	12.36	0.28	0.44
4	B₁	150i	136i	83.32	1.80	0.75	0.86
5	B₂	3486	3147	0.00	55.48	0.75	0.86
6	B₂	999	902	1.83	4.62	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.504
Br2	0.000	0.372
H3	0.944	-2.003
H4	-0.944	-2.003

	C1	Br2	H3	H4
C1		1.8762	1.0679	1.0679
Br2	1.8762		2.5563	2.5563
H3	1.0679	2.5563		1.8879
H4	1.0679	2.5563	1.8879

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.617		Br2	C1	H4	117.617
H3	C1	H4	123.787

Number	Element	Mulliken
1	C	-0.422
2	Br	-0.067
3	H	0.245
4	H	0.245

	x	y	z	Total
	0.168	1.342	0.000	1.353
CHELPG
AIM
ESP

	x	y	z
x	1.908	0.057	0.000
y	0.057	4.818	0.000
z	0.000	0.000	2.752

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

using model chemistry: HF/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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