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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	²A^'
1	2	yes	C2V	²A₁

	hartrees
Energy at 0K	-2613.016996
Energy at 298.15K	-2613.020416
HF Energy	-2613.016996
Nuclear repulsion energy	80.882189

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3193	3060	7.11
2	A'	1398	1340	17.59
3	A'	727	697	18.63
4	A'	27	26	94.31
5	A"	3350	3211	0.00
6	A"	944	905	3.05

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	-1.481	0.000
Br2	-0.000	0.367	0.000
H3	0.000	-1.986	0.954
H4	0.000	-1.986	-0.954

	C1	Br2	H3	H4
C1		1.8481	1.0791	1.0791
Br2	1.8481		2.5390	2.5390
H3	1.0791	2.5390		1.9072
H4	1.0791	2.5390	1.9072

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

using model chemistry: PBE1PBE/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	-2613.017025
Energy at 298.15K
HF Energy	-2613.017025
Nuclear repulsion energy	80.887016

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	3192	3059	7.11	109.93	0.14	0.24
2	A₁	1398	1340	17.54	1.04	0.74	0.85
3	A₁	723	693	18.67	7.52	0.26	0.41
4	B₁	20	19	94.30	0.00	0.75	0.86
5	B₂	3349	3210	0.00	56.85	0.75	0.86
6	B₂	943	904	3.06	4.04	0.75	0.86

	C1	Br2	H3	H4
C1		1.8479	1.0790	1.0790
Br2	1.8479		2.5390	2.5390
H3	1.0790	2.5390		1.9069
H4	1.0790	2.5390	1.9069

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.907		Br2	C1	H4	117.907
H3	C1	H4	124.187

Number	Element	Mulliken
1	C	-0.581
2	Br	0.037
3	H	0.272
4	H	0.272

	x	y	z	Total
	0.000	-1.036	0.000	1.036
CHELPG
AIM
ESP

<r²>	42.649
(<r²>)^1/2	6.531

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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