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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	-2611.100597
Energy at 298.15K	-2611.104043
HF Energy	-2611.100597
Nuclear repulsion energy	80.549617

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3108	3091	3.74
2	A'	1356	1349	18.56
3	A'	707	703	14.18
4	A'	49	48	58.42
5	A"	3258	3240	0.02
6	A"	916	911	0.61

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	1.486	0.000
Br2	-0.000	-0.369	0.000
H3	0.007	1.998	0.957
H4	0.007	1.998	-0.957

	C1	Br2	H3	H4
C1		1.8548	1.0854	1.0854
Br2	1.8548		2.5528	2.5528
H3	1.0854	2.5528		1.9145
H4	1.0854	2.5528	1.9145

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

using model chemistry: BLYP/6-31G(2df,p)

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	-2611.100595
Energy at 298.15K
HF Energy	-2611.100595
Nuclear repulsion energy	80.552828

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	3105	3088	3.73	101.64	0.12	0.21
2	A₁	1356	1348	18.50	3.03	0.72	0.84
3	A₁	700	696	14.25	10.80	0.15	0.26
4	B₁	56	56	58.45	0.22	0.75	0.86
5	B₂	3255	3237	0.02	57.81	0.75	0.86
6	B₂	916	911	0.60	2.66	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.486
Br2	0.000	0.369
H3	0.958	-1.997
H4	-0.958	-1.997

	C1	Br2	H3	H4
C1		1.8547	1.0856	1.0856
Br2	1.8547		2.5526	2.5526
H3	1.0856	2.5526		1.9150
H4	1.0856	2.5526	1.9150

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	118.122		Br2	C1	H4	118.122
H3	C1	H4	123.749

Number	Element	Mulliken
1	C	-0.350
2	Br	0.075
3	H	0.138
4	H	0.138

	x	y	z	Total
	0.012	0.886	0.000	0.886
CHELPG
AIM
ESP

	x	y	z
x	3.217	0.003	0.000
y	0.003	6.066	0.000
z	0.000	0.000	3.886

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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