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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	-2613.005861
Energy at 298.15K	-2613.009454
HF Energy	-2613.005861
Nuclear repulsion energy	80.708540

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3189	3067	3.27
2	A'	1355	1303	16.44
3	A'	726	698	19.61
4	A'	124	119	71.38
5	A"	3355	3228	1.38
6	A"	918	883	1.58

Atom	x (Å)	y (Å)	z (Å)
C1	-0.003	1.483	0.000
Br2	-0.003	-0.368	0.000
H3	0.061	1.987	0.963
H4	0.061	1.987	-0.963

	C1	Br2	H3	H4
C1		1.8508	1.0885	1.0885
Br2	1.8508		2.5447	2.5447
H3	1.0885	2.5447		1.9254
H4	1.0885	2.5447	1.9254

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

using model chemistry: HSEh1PBE/cc-pVDZ

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	-2613.005842
Energy at 298.15K
HF Energy	-2613.005842
Nuclear repulsion energy	80.730310

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	3189	3067	3.01	124.09	0.11	0.21
2	A₁	1355	1303	16.49	1.64	0.70	0.83
3	A₁	723	695	19.37	8.13	0.24	0.39
4	B₁	96i	92i	73.28	0.15	0.75	0.86
5	B₂	3356	3228	1.54	61.07	0.75	0.86
6	B₂	916	881	1.62	4.19	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.482
Br2	0.000	0.368
H3	0.963	-1.989
H4	-0.963	-1.989

	C1	Br2	H3	H4
C1		1.8500	1.0883	1.0883
Br2	1.8500		2.5456	2.5456
H3	1.0883	2.5456		1.9267
H4	1.0883	2.5456	1.9267

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.576		Br2	C1	H4	117.576
H3	C1	H4	124.363

Number	Element	Mulliken
1	C	-0.188
2	Br	-0.020
3	H	0.104
4	H	0.104

	x	y	z	Total
	0.112	0.944	0.000	0.951
CHELPG
AIM
ESP

	x	y	z
x	2.138	0.027	0.000
y	0.027	5.483	0.000
z	0.000	0.000	2.849

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

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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