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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	-2608.870906
Energy at 298.15K	-2608.874944
HF Energy	-2608.870906
Nuclear repulsion energy	80.112996

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3330	2845	11.47
2	A'	1506	1287	39.04
3	A'	710	606	23.64
4	A'	478	409	45.24
5	A"	3485	2978	0.08
6	A"	1010	863	0.63

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	1.503	0.000
Br2	-0.009	-0.371	0.000
H3	0.187	1.978	0.939
H4	0.187	1.978	-0.939

	C1	Br2	H3	H4
C1		1.8741	1.0702	1.0702
Br2	1.8741		2.5368	2.5368
H3	1.0702	2.5368		1.8783
H4	1.0702	2.5368	1.8783

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

using model chemistry: ROHF/6-31G**

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	-2608.865403
Energy at 298.15K
HF Energy	-2608.865403
Nuclear repulsion energy	80.292153

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3363	2874	7.83
2	A₁	1509	1290	43.05
3	A₁	722	617	20.47
4	B₁	539i	461i	65.46
5	B₂	3528	3015	0.24
6	B₂	999	854	0.83

Atom	y (Å)	z (Å)
C1	0.000	-1.497
Br2	0.000	0.370
H3	0.945	-1.992
H4	-0.945	-1.992

	C1	Br2	H3	H4
C1		1.8675	1.0671	1.0671
Br2	1.8675		2.5446	2.5446
H3	1.0671	2.5446		1.8909
H4	1.0671	2.5446	1.8909

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	116.302		Br2	C1	H4	116.302
H3	C1	H4	122.689

Number	Element	Mulliken
1	C	-0.215
2	Br	-0.125
3	H	0.170
4	H	0.170

	x	y	z	Total
	0.317	1.517	0.000	1.549
CHELPG
AIM
ESP

<r²>	42.976
(<r²>)^1/2	6.556

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

using model chemistry: ROHF/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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