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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	-2611.616452
Energy at 298.15K	-2611.620229
HF Energy	-2611.362758
Nuclear repulsion energy	80.548422

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3228	3228
2	A'	1407	1407
3	A'	730	730
4	A'	238	238
5	A"	3388	3388
6	A"	943	943

Atom	x (Å)	y (Å)	z (Å)
C1	-0.005	1.486	0.000
Br2	-0.005	-0.369	0.000
H3	0.111	1.991	0.958
H4	0.111	1.991	-0.958

	C1	Br2	H3	H4
C1		1.8548	1.0894	1.0894
Br2	1.8548		2.5495	2.5495
H3	1.0894	2.5495		1.9167
H4	1.0894	2.5495	1.9167

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

using model chemistry: ROMP2/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	-2611.616431
Energy at 298.15K
HF Energy	-2611.362403
Nuclear repulsion energy	80.586653

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3233	3233
2	A₁	1408	1408
3	A₁	732	732
4	B₁	162i	162i
5	B₂	3394	3394
6	B₂	939	939

Atom	y (Å)	z (Å)
C1	0.000	-1.484
Br2	0.000	0.369
H3	0.961	-1.997
H4	-0.961	-1.997

	C1	Br2	H3	H4
C1		1.8530	1.0889	1.0889
Br2	1.8530		2.5530	2.5530
H3	1.0889	2.5530		1.9219
H4	1.0889	2.5530	1.9219

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.608		Br2	C1	H4	117.608
H3	C1	H4	123.212

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	118.060		Br2	C1	H4	118.060
H3	C1	H4	123.880

Number	Element	Mulliken
1	C	-0.149
2	Br	-0.067
3	H	0.108
4	H	0.108

<r²>	42.836
(<r²>)^1/2	6.545

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

using model chemistry: ROMP2/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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