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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	-2611.867861
Energy at 298.15K	-2611.871482
HF Energy	-2611.459003
Nuclear repulsion energy	80.978362

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3198	3078	5.07
2	A'	1404	1351	18.39
3	A'	724	697	13.83
4	A'	136	131	60.14
5	A"	3347	3221	0.85
6	A"	936	900	0.58

Atom	x (Å)	y (Å)	z (Å)
C1	-0.003	1.480	0.000
Br2	-0.003	-0.367	0.000
H3	0.058	1.982	0.949
H4	0.058	1.982	-0.949

	C1	Br2	H3	H4
C1		1.8467	1.0754	1.0754
Br2	1.8467		2.5339	2.5339
H3	1.0754	2.5339		1.8983
H4	1.0754	2.5339	1.8983

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

using model chemistry: QCISD/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	-2611.867859
Energy at 298.15K
HF Energy	-2611.458966
Nuclear repulsion energy	80.994453

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3200	3080	4.91
2	A₁	1404	1351	18.59
3	A₁	725	698	13.60
4	B₁	94i	91i	61.62
5	B₂	3349	3223	0.93
6	B₂	934	899	0.60

Atom	y (Å)	z (Å)
C1	0.000	-1.479
Br2	0.000	0.367
H3	0.950	-1.983
H4	-0.950	-1.983

	C1	Br2	H3	H4
C1		1.8460	1.0753	1.0753
Br2	1.8460		2.5349	2.5349
H3	1.0753	2.5349		1.8994
H4	1.0753	2.5349	1.8994

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.821		Br2	C1	H4	117.821
H3	C1	H4	123.909

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.968		Br2	C1	H4	117.968
H3	C1	H4	124.063

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

using model chemistry: QCISD/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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