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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	-2611.626283
Energy at 298.15K	-2611.630227
HF Energy	-2611.367921
Nuclear repulsion energy	80.556396

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3230	3070	6.65
2	A'	1411	1341	20.85
3	A'	734	697	21.02
4	A'	375	356	57.96
5	A"	3388	3220	0.45
6	A"	949	902	1.08

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	1.487	0.000
Br2	-0.008	-0.368	0.000
H3	0.159	1.984	0.954
H4	0.159	1.984	-0.954

	C1	Br2	H3	H4
C1		1.8555	1.0891	1.0891
Br2	1.8555		2.5445	2.5445
H3	1.0891	2.5445		1.9090
H4	1.0891	2.5445	1.9090

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

using model chemistry: MP2=FULL/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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	hartrees
Energy at 0K	-2611.626174
Energy at 298.15K
HF Energy	-2611.367681
Nuclear repulsion energy	80.648804

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	3243	3082	4.60	119.48	0.12	0.21
2	A₁	1411	1341	22.09	1.70	0.70	0.83
3	A₁	738	701	19.25	5.83	0.24	0.38
4	B₁	273i	260i	70.44	0.30	0.75	0.86
5	B₂	3405	3236	1.30	58.31	0.75	0.86
6	B₂	940	893	1.22	4.02	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.483
Br2	0.000	0.368
H3	0.960	-1.995
H4	-0.960	-1.995

	C1	Br2	H3	H4
C1		1.8517	1.0877	1.0877
Br2	1.8517		2.5510	2.5510
H3	1.0877	2.5510		1.9193
H4	1.0877	2.5510	1.9193

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.167		Br2	C1	H4	117.167
H3	C1	H4	122.431

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	118.080		Br2	C1	H4	118.080
H3	C1	H4	123.841

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

using model chemistry: MP2=FULL/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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