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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	-2611.754063
Energy at 298.15K	-2611.757736
HF Energy	-2611.400568
Nuclear repulsion energy	80.750426

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3248	3248
2	A'	1442	1442
3	A'	713	713
4	A'	167	167
5	A"	3410	3410
6	A"	963	963

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	1.485	0.000
Br2	0.004	-0.368	0.000
H3	-0.074	1.983	0.949
H4	-0.074	1.983	-0.949

	C1	Br2	H3	H4
C1		1.8534	1.0742	1.0742
Br2	1.8534		2.5367	2.5367
H3	1.0742	2.5367		1.8974
H4	1.0742	2.5367	1.8974

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

using model chemistry: ROMP2/TZVP

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	-2611.754058
Energy at 298.15K
HF Energy	-2611.400423
Nuclear repulsion energy	80.770677

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3250	3250
2	A₁	1442	1442
3	A₁	714	714
4	B₁	119i	119i
5	B₂	3413	3413
6	B₂	962	962

Atom	y (Å)	z (Å)
C1	0.000	-1.485
Br2	0.000	0.368
H3	0.950	-1.986
H4	-0.950	-1.986

	C1	Br2	H3	H4
C1		1.8526	1.0739	1.0739
Br2	1.8526		2.5382	2.5382
H3	1.0739	2.5382		1.8995
H4	1.0739	2.5382	1.8995

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.615		Br2	C1	H4	117.615
H3	C1	H4	124.043

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.824		Br2	C1	H4	117.824
H3	C1	H4	124.351

Number	Element	Mulliken
1	C	-0.193
2	Br	-0.092
3	H	0.142
4	H	0.142

<r²>	42.797
(<r²>)^1/2	6.542

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

using model chemistry: ROMP2/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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