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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	-2610.846889
Energy at 298.15K	-2610.850539
HF Energy	-2610.846889
Nuclear repulsion energy	79.254111

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3239	3239	2.19
2	A'	1416	1416	22.07
3	A'	660	660	29.17
4	A'	175	175	116.22
5	A"	3411	3411	0.05
6	A"	951	951	1.96

Atom	x (Å)	y (Å)	z (Å)
C1	-0.003	1.519	0.000
Br2	-0.003	-0.375	0.000
H3	0.070	2.009	0.956
H4	0.070	2.009	-0.956

	C1	Br2	H3	H4
C1		1.8942	1.0767	1.0767
Br2	1.8942		2.5700	2.5700
H3	1.0767	2.5700		1.9114
H4	1.0767	2.5700	1.9114

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

using model chemistry: M06-2X/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	-2610.846876
Energy at 298.15K
HF Energy	-2610.846876
Nuclear repulsion energy	79.237675

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	3251	3251	2.18	123.42	0.11	0.20
2	A₁	1412	1412	23.13	1.69	0.69	0.82
3	A₁	662	662	28.93	9.12	0.36	0.52
4	B₁	40	40	121.82	0.17	0.75	0.86
5	B₂	3425	3425	0.08	58.53	0.75	0.86
6	B₂	946	946	1.96	9.10	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.519
Br2	0.000	0.375
H3	0.957	-2.011
H4	-0.957	-2.011

	C1	Br2	H3	H4
C1		1.8946	1.0763	1.0763
Br2	1.8946		2.5715	2.5715
H3	1.0763	2.5715		1.9143
H4	1.0763	2.5715	1.9143

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.092		Br2	C1	H4	117.092
H3	C1	H4	125.160

Number	Element	Mulliken
1	C	-0.514
2	Br	0.083
3	H	0.216
4	H	0.216

	x	y	z	Total
	0.166	1.371	0.000	1.381
CHELPG
AIM
ESP

	x	y	z
x	1.169	0.033	0.000
y	0.033	5.175	0.000
z	0.000	0.000	2.050

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

using model chemistry: M06-2X/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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