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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	-2611.609765
Energy at 298.15K	-2611.613646
HF Energy	-2611.360400
Nuclear repulsion energy	80.755139

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3227	3066	7.29
2	A'	1439	1367	21.97
3	A'	731	695	19.98
4	A'	313	297	69.45
5	A"	3382	3214	0.05
6	A"	970	921	1.93

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	1.485	0.000
Br2	-0.006	-0.368	0.000
H3	0.130	1.981	0.948
H4	0.130	1.981	-0.948

	C1	Br2	H3	H4
C1		1.8526	1.0785	1.0785
Br2	1.8526		2.5365	2.5365
H3	1.0785	2.5365		1.8954
H4	1.0785	2.5365	1.8954

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

using model chemistry: MP2/6-311G**

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	-2611.609713
Energy at 298.15K
HF Energy	-2611.360251
Nuclear repulsion energy	80.823345

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3236	3075	6.04	110.33	0.13	0.23
2	A₁	1439	1367	22.86	1.00	0.75	0.85
3	A₁	734	698	18.70	5.56	0.25	0.40
4	B₁	226i	215i	80.51	0.04	0.75	0.86
5	B₂	3394	3225	0.28	53.71	0.75	0.86
6	B₂	964	916	2.13	3.97	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.482
Br2	0.000	0.368
H3	0.951	-1.988
H4	-0.951	-1.988

	C1	Br2	H3	H4
C1		1.8499	1.0775	1.0775
Br2	1.8499		2.5408	2.5408
H3	1.0775	2.5408		1.9024
H4	1.0775	2.5408	1.9024

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.394		Br2	C1	H4	117.394
H3	C1	H4	122.989

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	118.021		Br2	C1	H4	118.021
H3	C1	H4	123.957

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

using model chemistry: MP2/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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