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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	-2600.438958
Energy at 298.15K	-2600.442697
HF Energy	-2600.438958
Nuclear repulsion energy	79.000831

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3221	3103	2.96
2	A'	1403	1351	23.96
3	A'	676	652	22.07
4	A'	233	225	141.83
5	A"	3388	3264	0.01
6	A"	914	881	2.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.524	0.000
Br2	0.000	-0.377	0.000
H3	-0.000	2.020	0.957
H4	-0.000	2.020	-0.957

	C1	Br2	H3	H4
C1		1.9002	1.0781	1.0781
Br2	1.9002		2.5807	2.5807
H3	1.0781	2.5807		1.9141
H4	1.0781	2.5807	1.9141

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

using model chemistry: HSEh1PBE/3-21G

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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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	3220	3102	2.92	100.32	0.12	0.21
2	A₁	1403	1352	24.11	1.19	0.70	0.83
3	A₁	680	655	22.03	8.88	0.37	0.54
4	B₁	240	231	142.28	0.23	0.75	0.86
5	B₂	3387	3263	0.01	51.67	0.75	0.86
6	B₂	915	881	2.73	8.31	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.524
Br2	0.000	0.377
H3	0.957	-2.020
H4	-0.957	-2.020

	C1	Br2	H3	H4
C1		1.9009	1.0781	1.0781
Br2	1.9009		2.5811	2.5811
H3	1.0781	2.5811		1.9144
H4	1.0781	2.5811	1.9144

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.419		Br2	C1	H4	117.419
H3	C1	H4	125.161

Number	Element	Mulliken
1	C	-0.680
2	Br	0.148
3	H	0.266
4	H	0.266

	x	y	z	Total
	-0.001	0.971	0.000	0.971
CHELPG
AIM
ESP

<r²>	43.859
(<r²>)^1/2	6.623

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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