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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	-2611.883423
Energy at 298.15K
HF Energy	-2611.458965
Nuclear repulsion energy	80.867079

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	1.482	0.000
Br2	-0.000	-0.367	0.000
H3	0.008	1.985	0.952
H4	0.008	1.985	-0.952

	C1	Br2	H3	H4
C1		1.8491	1.0769	1.0769
Br2	1.8491		2.5382	2.5382
H3	1.0769	2.5382		1.9036
H4	1.0769	2.5382	1.9036

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.895		Br2	C1	H4	117.895
H3	C1	H4	124.203

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

using model chemistry: QCISD(T)/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	-2611.883422
Energy at 298.15K
HF Energy	-2611.458983
Nuclear repulsion energy	80.828467

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3182	3076
2	A₁	1387	1341
3	A₁	714	691
4	B₁	116i	112i
5	B₂	3331	3221
6	B₂	922	891

Atom	y (Å)	z (Å)
C1	0.000	-1.483
Br2	0.000	0.368
H3	0.952	-1.986
H4	-0.952	-1.986

	C1	Br2	H3	H4
C1		1.8502	1.0767	1.0767
Br2	1.8502		2.5388	2.5388
H3	1.0767	2.5388		1.9035
H4	1.0767	2.5388	1.9035

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

using model chemistry: QCISD(T)/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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