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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	-2611.673723
Energy at 298.15K	-2611.677375
HF Energy	-2611.372663
Nuclear repulsion energy	79.970624

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3168	3097
2	A'	1386	1356
3	A'	701	686
4	A'	163	159
5	A"	3323	3250
6	A"	923	902

Atom	x (Å)	y (Å)	z (Å)
C1	-0.004	1.499	0.000
Br2	-0.004	-0.371	0.000
H3	0.078	2.002	0.964
H4	0.078	2.002	-0.964

	C1	Br2	H3	H4
C1		1.8701	1.0909	1.0909
Br2	1.8701		2.5632	2.5632
H3	1.0909	2.5632		1.9287
H4	1.0909	2.5632	1.9287

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

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

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	-2611.673716
Energy at 298.15K
HF Energy	-2611.372605
Nuclear repulsion energy	79.977450

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3171	3100
2	A₁	1387	1356
3	A₁	702	686
4	B₁	130i	127i
5	B₂	3328	3254
6	B₂	920	900

Atom	y (Å)	z (Å)
C1	0.000	-1.498
Br2	0.000	0.371
H3	0.966	-2.005
H4	-0.966	-2.005

	C1	Br2	H3	H4
C1		1.8696	1.0905	1.0905
Br2	1.8696		2.5652	2.5652
H3	1.0905	2.5652		1.9310
H4	1.0905	2.5652	1.9310

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.483		Br2	C1	H4	117.483
H3	C1	H4	124.260

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.705		Br2	C1	H4	117.705
H3	C1	H4	124.591

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

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

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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