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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	-2611.862975
Energy at 298.15K	-2611.866539
HF Energy	-2611.458987
Nuclear repulsion energy	81.039377

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3215	3077	4.64
2	A'	1414	1353	19.71
3	A'	729	698	15.22
4	A'	101	97	60.48
5	A"	3365	3220	1.34
6	A"	940	900	0.63

Atom	x (Å)	y (Å)	z (Å)
C1	-0.002	1.478	0.000
Br2	-0.002	-0.367	0.000
H3	0.043	1.982	0.948
H4	0.043	1.982	-0.948

	C1	Br2	H3	H4
C1		1.8451	1.0744	1.0744
Br2	1.8451		2.5335	2.5335
H3	1.0744	2.5335		1.8956
H4	1.0744	2.5335	1.8956

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

using model chemistry: CCD/aug-cc-pVTZ

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	-2611.862974
Energy at 298.15K
HF Energy	-2611.458964
Nuclear repulsion energy	81.054019

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3216	3078	4.56
2	A₁	1414	1353	19.81
3	A₁	730	699	15.08
4	B₁	69i	66i	61.30
5	B₂	3366	3221	1.39
6	B₂	939	899	0.64

Atom	y (Å)	z (Å)
C1	0.000	-1.478
Br2	0.000	0.367
H3	0.948	-1.983
H4	-0.948	-1.983

	C1	Br2	H3	H4
C1		1.8446	1.0744	1.0744
Br2	1.8446		2.5340	2.5340
H3	1.0744	2.5340		1.8961
H4	1.0744	2.5340	1.8961

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.977		Br2	C1	H4	117.977
H3	C1	H4	123.806

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	118.060		Br2	C1	H4	118.060
H3	C1	H4	123.880

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

using model chemistry: CCD/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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