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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	-2584.265413
Energy at 298.15K	-2584.269339
HF Energy	-2584.265413
Nuclear repulsion energy	80.071802

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3303	3018	0.63
2	A'	1511	1380	18.70
3	A'	803	734	21.00
4	A'	418	382	35.45
5	A"	3489	3187	0.56
6	A"	1001	914	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	1.493	0.000
Br2	-0.010	-0.371	0.000
H3	0.205	2.009	0.949
H4	0.205	2.009	-0.949

	C1	Br2	H3	H4
C1		1.8639	1.1014	1.1014
Br2	1.8639		2.5713	2.5713
H3	1.1014	2.5713		1.8977
H4	1.1014	2.5713	1.8977

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

using model chemistry: PBEPBE/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	-2584.265139
Energy at 298.15K
HF Energy	-2584.265139
Nuclear repulsion energy	80.204044

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	3323	3036	0.87	36.50	0.13	0.23
2	A₁	1502	1372	21.02	7.46	0.75	0.86
3	A₁	791	723	19.87	7.34	0.34	0.50
4	B₁	306i	279i	51.25	0.07	0.75	0.86
5	B₂	3513	3209	0.08	28.25	0.75	0.86
6	B₂	981	896	0.61	4.48	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.487
Br2	0.000	0.371
H3	0.956	-2.029
H4	-0.956	-2.029

	C1	Br2	H3	H4
C1		1.8581	1.0987	1.0987
Br2	1.8581		2.5831	2.5831
H3	1.0987	2.5831		1.9118
H4	1.0987	2.5831	1.9118

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.948		Br2	C1	H4	117.948
H3	C1	H4	118.976

Number	Element	Mulliken
1	C	-0.228
2	Br	0.059
3	H	0.085
4	H	0.085

	x	y	z	Total
	0.295	0.588	0.000	0.658
CHELPG
AIM
ESP

	x	y	z
x	0.461	0.066	0.000
y	0.066	3.080	0.000
z	0.000	0.000	0.906

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

using model chemistry: PBEPBE/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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