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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	-2610.930217
Energy at 298.15K	-2610.934015
HF Energy	-2610.930217
Nuclear repulsion energy	79.522318

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3108	3084	5.84
2	A'	1358	1347	22.41
3	A'	662	657	19.63
4	A'	289	286	65.23
5	A"	3264	3238	0.39
6	A"	910	903	1.26

Atom	x (Å)	y (Å)	z (Å)
C1	-0.007	1.511	0.000
Br2	-0.007	-0.373	0.000
H3	0.142	2.000	0.959
H4	0.142	2.000	-0.959

	C1	Br2	H3	H4
C1		1.8848	1.0869	1.0869
Br2	1.8848		2.5644	2.5644
H3	1.0869	2.5644		1.9185
H4	1.0869	2.5644	1.9185

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

using model chemistry: BLYP/6-31G**

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	-2610.930171
Energy at 298.15K
HF Energy	-2610.930171
Nuclear repulsion energy	79.579858

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	3116	3092	4.50	110.69	0.12	0.21
2	A₁	1356	1345	23.48	2.77	0.65	0.79
3	A₁	662	657	18.11	10.83	0.23	0.38
4	B₁	210i	208i	75.66	0.41	0.75	0.86
5	B₂	3276	3251	0.09	60.16	0.75	0.86
6	B₂	902	895	1.42	4.78	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.509
Br2	0.000	0.373
H3	0.963	-2.010
H4	-0.963	-2.010

	C1	Br2	H3	H4
C1		1.8820	1.0858	1.0858
Br2	1.8820		2.5704	2.5704
H3	1.0858	2.5704		1.9267
H4	1.0858	2.5704	1.9267

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	116.720		Br2	C1	H4	116.720
H3	C1	H4	123.910

Number	Element	Mulliken
1	C	-0.222
2	Br	-0.049
3	H	0.136
4	H	0.136

	x	y	z	Total
	0.259	0.882	0.000	0.919
CHELPG
AIM
ESP

	x	y	z
x	2.424	0.069	0.000
y	0.069	5.696	0.000
z	0.000	0.000	3.234

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

using model chemistry: BLYP/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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