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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	-2611.769455
Energy at 298.15K	-2611.773298
HF Energy	-2611.405932
Nuclear repulsion energy	80.358388

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3227	3059	6.68
2	A'	1440	1365	26.22
3	A'	704	667	18.94
4	A'	293	277	67.39
5	A"	3382	3206	0.02
6	A"	961	911	1.33

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	1.494	0.000
Br2	-0.006	-0.370	0.000
H3	0.120	1.989	0.947
H4	0.120	1.989	-0.947

	C1	Br2	H3	H4
C1		1.8640	1.0758	1.0758
Br2	1.8640		2.5446	2.5446
H3	1.0758	2.5446		1.8942
H4	1.0758	2.5446	1.8942

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

using model chemistry: CCD/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	-2611.769417
Energy at 298.15K
HF Energy	-2611.405818
Nuclear repulsion energy	80.400818

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3234	3066	5.71
2	A₁	1440	1365	27.07
3	A₁	706	669	17.93
4	B₁	210i	199i	78.73
5	B₂	3392	3216	0.15
6	B₂	956	906	1.53

Atom	y (Å)	z (Å)
C1	0.000	-1.492
Br2	0.000	0.370
H3	0.950	-1.995
H4	-0.950	-1.995

	C1	Br2	H3	H4
C1		1.8620	1.0751	1.0751
Br2	1.8620		2.5487	2.5487
H3	1.0751	2.5487		1.9003
H4	1.0751	2.5487	1.9003

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.358		Br2	C1	H4	117.358
H3	C1	H4	123.377

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.892		Br2	C1	H4	117.892
H3	C1	H4	124.216

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

using model chemistry: CCD/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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