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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	-2609.093477
Energy at 298.15K	-2609.097405
HF Energy	-2608.866723
Nuclear repulsion energy	80.083132

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3259	3017	6.42
2	A'	1451	1344	26.32
3	A'	701	649	19.64
4	A'	377	349	60.90
5	A"	3408	3155	0.01
6	A"	967	895	1.05

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	1.501	0.000
Br2	-0.008	-0.371	0.000
H3	0.156	1.989	0.947
H4	0.156	1.989	-0.947

	C1	Br2	H3	H4
C1		1.8714	1.0785	1.0785
Br2	1.8714		2.5486	2.5486
H3	1.0785	2.5486		1.8944
H4	1.0785	2.5486	1.8944

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

using model chemistry: CISD/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	-2609.093372
Energy at 298.15K
HF Energy	-2608.866450
Nuclear repulsion energy	80.161170

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3269	3026	4.58
2	A₁	1449	1341	28.10
3	A₁	704	651	17.67
4	B₁	273i	252i	76.36
5	B₂	3423	3169	0.09
6	B₂	957	886	1.21

Atom	y (Å)	z (Å)
C1	0.000	-1.497
Br2	0.000	0.371
H3	0.952	-2.001
H4	-0.952	-2.001

	C1	Br2	H3	H4
C1		1.8679	1.0774	1.0774
Br2	1.8679		2.5556	2.5556
H3	1.0774	2.5556		1.9048
H4	1.0774	2.5556	1.9048

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	116.962		Br2	C1	H4	116.962
H3	C1	H4	122.871

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.870		Br2	C1	H4	117.870
H3	C1	H4	124.260

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

using model chemistry: CISD/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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