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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	²A^'
1	2	yes	C2V	²A₁

	hartrees
Energy at 0K	-2612.929264
Energy at 298.15K	-2612.932854
HF Energy	-2612.929264
Nuclear repulsion energy	80.363945

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3109	3081	4.59
2	A'	1337	1325	14.78
3	A'	702	696	16.94
4	A'	130	129	89.84
5	A"	3266	3236	0.04
6	A"	907	899	3.08

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	1.491	0.000
Br2	-0.000	-0.370	0.000
H3	0.001	1.994	0.962
H4	0.001	1.994	-0.962

	C1	Br2	H3	H4
C1		1.8607	1.0858	1.0858
Br2	1.8607		2.5518	2.5518
H3	1.0858	2.5518		1.9248
H4	1.0858	2.5518	1.9248

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

using model chemistry: PBEPBE/6-311G**

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	-2612.929302
Energy at 298.15K
HF Energy	-2612.929302
Nuclear repulsion energy	80.356641

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	3107	3079	4.58	117.15	0.13	0.23
2	A₁	1336	1324	14.75	1.12	0.72	0.84
3	A₁	695	689	17.04	9.69	0.26	0.41
4	B₁	127	126	89.88	0.00	0.75	0.86
5	B₂	3264	3235	0.04	59.68	0.75	0.86
6	B₂	906	898	3.08	4.21	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.491
Br2	0.000	0.370
H3	0.963	-1.994
H4	-0.963	-1.994

	C1	Br2	H3	H4
C1		1.8609	1.0858	1.0858
Br2	1.8609		2.5518	2.5518
H3	1.0858	2.5518		1.9250
H4	1.0858	2.5518	1.9250

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.581		Br2	C1	H4	117.581
H3	C1	H4	124.838

Number	Element	Mulliken
1	C	-0.385
2	Br	0.035
3	H	0.175
4	H	0.175

	x	y	z	Total
	0.002	0.856	0.000	0.856
CHELPG
AIM
ESP

<r²>	43.069
(<r²>)^1/2	6.563

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

using model chemistry: PBEPBE/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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