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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	-2583.175185
Energy at 298.15K	-2583.179278
HF Energy	-2583.175185
Nuclear repulsion energy	80.205836

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3606	2944	0.38
2	A'	1671	1365	43.37
3	A'	846	690	16.39
4	A'	581	475	13.73
5	A"	3793	3097	0.06
6	A"	1087	887	2.40

Atom	x (Å)	y (Å)	z (Å)
C1	-0.011	1.495	0.000
Br2	-0.011	-0.371	0.000
H3	0.223	2.000	0.930
H4	0.223	2.000	-0.930

	C1	Br2	H3	H4
C1		1.8652	1.0841	1.0841
Br2	1.8652		2.5575	2.5575
H3	1.0841	2.5575		1.8601
H4	1.0841	2.5575	1.8601

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

using model chemistry: HF/STO-3G

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	-2583.174640
Energy at 298.15K
HF Energy	-2583.174640
Nuclear repulsion energy	80.292064

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	3616	2952	0.53	40.93	0.12	0.22
2	A₁	1658	1354	52.16	8.84	0.75	0.86
3	A₁	847	691	14.47	10.50	0.34	0.51
4	B₁	434i	355i	27.05	1.51	0.75	0.86
5	B₂	3811	3112	0.57	28.94	0.75	0.86
6	B₂	1058	864	2.35	5.06	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.489
Br2	0.000	0.371
H3	0.940	-2.025
H4	-0.940	-2.025

	C1	Br2	H3	H4
C1		1.8599	1.0819	1.0819
Br2	1.8599		2.5740	2.5740
H3	1.0819	2.5740		1.8791
H4	1.0819	2.5740	1.8791

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.805		Br2	C1	H4	117.805
H3	C1	H4	118.156

Number	Element	Mulliken
1	C	-0.152
2	Br	-0.001
3	H	0.077
4	H	0.077

	x	y	z	Total
	0.239	1.242	0.000	1.265
CHELPG
AIM
ESP

	x	y	z
x	0.375	0.125	0.000
y	0.125	2.636	0.000
z	0.000	0.000	0.886

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

using model chemistry: HF/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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