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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	-2610.482650
Energy at 298.15K	-2610.486270
HF Energy	-2610.482650
Nuclear repulsion energy	80.360489

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3132	3089	4.13
2	A'	1355	1336	17.66
3	A'	700	690	17.41
4	A'	151	149	77.01
5	A"	3288	3243	0.01
6	A"	909	897	1.73

Atom	x (Å)	y (Å)	z (Å)
C1	-0.004	1.491	0.000
Br2	-0.004	-0.369	0.000
H3	0.074	1.993	0.962
H4	0.074	1.993	-0.962

	C1	Br2	H3	H4
C1		1.8606	1.0873	1.0873
Br2	1.8606		2.5516	2.5516
H3	1.0873	2.5516		1.9231
H4	1.0873	2.5516	1.9231

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

using model chemistry: PBEPBE/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	-2610.482643
Energy at 298.15K
HF Energy	-2610.482643
Nuclear repulsion energy	80.366332

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	3133	3090	3.74	110.16	0.12	0.21
2	A₁	1353	1335	17.81	3.04	0.63	0.77
3	A₁	693	684	17.17	9.61	0.22	0.37
4	B₁	109i	107i	80.04	0.33	0.75	0.86
5	B₂	3291	3245	0.03	59.21	0.75	0.86
6	B₂	907	895	1.77	4.54	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.491
Br2	0.000	0.370
H3	0.963	-1.995
H4	-0.963	-1.995

	C1	Br2	H3	H4
C1		1.8602	1.0871	1.0871
Br2	1.8602		2.5530	2.5530
H3	1.0871	2.5530		1.9261
H4	1.0871	2.5530	1.9261

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.475		Br2	C1	H4	117.475
H3	C1	H4	124.337

Number	Element	Mulliken
1	C	-0.280
2	Br	-0.042
3	H	0.161
4	H	0.161

	x	y	z	Total
	0.141	0.889	0.000	0.900
CHELPG
AIM
ESP

	x	y	z
x	2.424	0.035	0.000
y	0.035	5.620	0.000
z	0.000	0.000	3.230

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

using model chemistry: PBEPBE/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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