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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	-2611.406075
Energy at 298.15K	-2611.410069
HF Energy	-2611.406075
Nuclear repulsion energy	80.018706

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3306	3004	9.52
2	A'	1493	1357	36.29
3	A'	707	643	23.53
4	A'	423	384	53.24
5	A"	3462	3145	0.02
6	A"	1001	910	1.10

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	1.505	0.000
Br2	-0.008	-0.371	0.000
H3	0.166	1.984	0.940
H4	0.166	1.984	-0.940

	C1	Br2	H3	H4
C1		1.8763	1.0694	1.0694
Br2	1.8763		2.5418	2.5418
H3	1.0694	2.5418		1.8805
H4	1.0694	2.5418	1.8805

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

using model chemistry: HF/TZVP

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	-2611.405919
Energy at 298.15K
HF Energy	-2611.405919
Nuclear repulsion energy	80.119420

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	3314	3011	7.26	119.84	0.12	0.22
2	A₁	1490	1354	38.41	0.32	0.48	0.65
3	A₁	710	645	21.05	13.23	0.32	0.48
4	B₁	311i	282i	71.52	0.08	0.75	0.86
5	B₂	3478	3160	0.36	58.42	0.75	0.86
6	B₂	990	899	1.40	2.19	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.501
Br2	0.000	0.371
H3	0.946	-1.996
H4	-0.946	-1.996

	C1	Br2	H3	H4
C1		1.8719	1.0682	1.0682
Br2	1.8719		2.5496	2.5496
H3	1.0682	2.5496		1.8926
H4	1.0682	2.5496	1.8926

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	116.598		Br2	C1	H4	116.598
H3	C1	H4	123.098

Number	Element	Mulliken
1	C	-0.158
2	Br	-0.108
3	H	0.133
4	H	0.133

	x	y	z	Total
	0.298	1.523	0.000	1.552
CHELPG
AIM
ESP

	x	y	z
x	2.596	0.059	0.000
y	0.059	5.487	0.000
z	0.000	0.000	3.027

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

using model chemistry: HF/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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