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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	-2614.755242
Energy at 298.15K	-2614.758646
HF Energy	-2614.755242
Nuclear repulsion energy	80.480823

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3122	3074	5.80
2	A'	1351	1331	17.46
3	A'	690	679	15.19
4	A'	30	29	61.02
5	A"	3276	3226	0.11
6	A"	911	897	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	1.490	0.000
Br2	-0.000	-0.369	0.000
H3	0.005	1.990	0.957
H4	0.005	1.990	-0.957

	C1	Br2	H3	H4
C1		1.8592	1.0797	1.0797
Br2	1.8592		2.5458	2.5458
H3	1.0797	2.5458		1.9140
H4	1.0797	2.5458	1.9140

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

using model chemistry: B97D3/aug-cc-pVTZ

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	-2614.755249
Energy at 298.15K
HF Energy	-2614.755249
Nuclear repulsion energy	80.474610

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	3124	3076	5.78	130.94	0.08	0.15
2	A₁	1351	1330	17.38	1.25	0.25	0.40
3	A₁	682	671	15.33	12.87	0.09	0.17
4	B₁	57	56	60.98	1.26	0.75	0.86
5	B₂	3278	3228	0.11	58.63	0.75	0.86
6	B₂	912	898	0.86	0.75	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.490
Br2	0.000	0.369
H3	0.957	-1.990
H4	-0.957	-1.990

	C1	Br2	H3	H4
C1		1.8594	1.0797	1.0797
Br2	1.8594		2.5457	2.5457
H3	1.0797	2.5457		1.9144
H4	1.0797	2.5457	1.9144

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.578		Br2	C1	H4	117.578
H3	C1	H4	124.841

Number	Element	Mulliken
1	C	-0.868
2	Br	0.233
3	H	0.317
4	H	0.317

	x	y	z	Total
	0.008	0.915	0.000	0.915
CHELPG
AIM
ESP

<r²>	43.007
(<r²>)^1/2	6.558

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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