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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	-2612.925511
Energy at 298.15K	-2612.929155
HF Energy	-2612.925511
Nuclear repulsion energy	80.232081

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3100	3082	3.26
2	A'	1306	1298	14.62
3	A'	707	703	17.92
4	A'	166	165	70.65
5	A"	3263	3245	0.46
6	A"	890	884	1.60

Atom	x (Å)	y (Å)	z (Å)
C1	-0.004	1.492	0.000
Br2	-0.004	-0.370	0.000
H3	0.082	1.996	0.970
H4	0.082	1.996	-0.970

	C1	Br2	H3	H4
C1		1.8618	1.0965	1.0965
Br2	1.8618		2.5583	2.5583
H3	1.0965	2.5583		1.9401
H4	1.0965	2.5583	1.9401

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

using model chemistry: PBEPBE/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	-2612.925490
Energy at 298.15K
HF Energy	-2612.925490
Nuclear repulsion energy	80.253250

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	3101	3083	2.85	127.20	0.12	0.21
2	A₁	1304	1297	14.73	2.20	0.67	0.81
3	A₁	702	698	17.61	9.78	0.25	0.40
4	B₁	116i	116i	73.62	0.12	0.75	0.86
5	B₂	3266	3247	0.64	63.94	0.75	0.86
6	B₂	887	882	1.67	4.72	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.491
Br2	0.000	0.370
H3	0.972	-1.999
H4	-0.972	-1.999

	C1	Br2	H3	H4
C1		1.8609	1.0962	1.0962
Br2	1.8609		2.5600	2.5600
H3	1.0962	2.5600		1.9432
H4	1.0962	2.5600	1.9432

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.356		Br2	C1	H4	117.356
H3	C1	H4	124.426

Number	Element	Mulliken
1	C	-0.179
2	Br	-0.003
3	H	0.091
4	H	0.091

	x	y	z	Total
	0.148	0.761	0.000	0.776
CHELPG
AIM
ESP

	x	y	z
x	2.163	0.036	0.000
y	0.036	5.704	0.000
z	0.000	0.000	2.915

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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