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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	-2612.007323
Energy at 298.15K	-2612.011201
HF Energy	-2611.356342
Nuclear repulsion energy	80.786477

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3228	3057	7.31
2	A'	1446	1370	18.36
3	A'	731	692	20.87
4	A'	312	295	80.85
5	A"	3385	3206	0.06
6	A"	979	927	2.52

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	1.484	0.000
Br2	-0.006	-0.368	0.000
H3	0.129	1.980	0.947
H4	0.129	1.980	-0.947

	C1	Br2	H3	H4
C1		1.8520	1.0777	1.0777
Br2	1.8520		2.5354	2.5354
H3	1.0777	2.5354		1.8945
H4	1.0777	2.5354	1.8945

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

using model chemistry: MP2=FULL/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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	hartrees
Energy at 0K	-2612.007273
Energy at 298.15K
HF Energy	-2611.356145
Nuclear repulsion energy	80.854231

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	3236	3065	6.10	105.81	0.14	0.24
2	A₁	1445	1369	19.20	1.07	0.74	0.85
3	A₁	734	695	19.46	5.61	0.25	0.41
4	B₁	225i	214i	93.51	0.04	0.75	0.86
5	B₂	3396	3216	0.29	53.11	0.75	0.86
6	B₂	973	921	2.73	4.03	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.482
Br2	0.000	0.368
H3	0.951	-1.987
H4	-0.951	-1.987

	C1	Br2	H3	H4
C1		1.8492	1.0769	1.0769
Br2	1.8492		2.5396	2.5396
H3	1.0769	2.5396		1.9015
H4	1.0769	2.5396	1.9015

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.395		Br2	C1	H4	117.395
H3	C1	H4	123.031

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	118.009		Br2	C1	H4	118.009
H3	C1	H4	123.982

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

using model chemistry: MP2=FULL/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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