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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	-2611.634711
Energy at 298.15K	-2611.638484
HF Energy	-2611.360393
Nuclear repulsion energy	80.444931

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3208	3064	7.03
2	A'	1435	1370	24.29
3	A'	719	687	16.46
4	A'	235	224	69.20
5	A"	3358	3208	0.01
6	A"	959	916	1.63

Atom	x (Å)	y (Å)	z (Å)
C1	-0.005	1.490	0.000
Br2	-0.005	-0.369	0.000
H3	0.100	1.993	0.950
H4	0.100	1.993	-0.950

	C1	Br2	H3	H4
C1		1.8598	1.0801	1.0801
Br2	1.8598		2.5484	2.5484
H3	1.0801	2.5484		1.9007
H4	1.0801	2.5484	1.9007

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

using model chemistry: CCD/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	-2611.634694
Energy at 298.15K
HF Energy	-2611.360294
Nuclear repulsion energy	80.482627

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3212	3068	6.36
2	A₁	1434	1370	24.87
3	A₁	721	689	15.82
4	B₁	170i	162i	75.49
5	B₂	3365	3214	0.00
6	B₂	956	913	1.73

Atom	y (Å)	z (Å)
C1	0.000	-1.489
Br2	0.000	0.369
H3	0.953	-1.997
H4	-0.953	-1.997

	C1	Br2	H3	H4
C1		1.8583	1.0795	1.0795
Br2	1.8583		2.5508	2.5508
H3	1.0795	2.5508		1.9050
H4	1.0795	2.5508	1.9050

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.725		Br2	C1	H4	117.725
H3	C1	H4	123.259

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	118.074		Br2	C1	H4	118.074
H3	C1	H4	123.851

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

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

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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