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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	-2612.025422
Energy at 298.15K	-2612.021199
HF Energy	-2608.953663
Nuclear repulsion energy	80.316552

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3328	3328	12.74
2	A'	1507	1507	38.17
3	A'	731	731	23.12
4	A'	489	489	48.29
5	A"	3479	3479	0.28
6	A"	1012	1012	0.50

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	1.497	0.000
Br2	-0.010	-0.369	0.000
H3	0.196	1.974	0.940
H4	0.196	1.974	-0.940

	C1	Br2	H3	H4
C1		1.8665	1.0737	1.0737
Br2	1.8665		2.5331	2.5331
H3	1.0737	2.5331		1.8798
H4	1.0737	2.5331	1.8798

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

using model chemistry: CBS-Q

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	-2612.026403
Energy at 298.15K	-2612.022443
HF Energy	-2608.953374
Nuclear repulsion energy	80.430659

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	3342	3342	8.81	110.97	0.12	0.22
2	A₁	1501	1501	42.41	1.46	0.71	0.83
3	A₁	735	735	19.71	12.57	0.28	0.43
4	B₁	367i	367i	69.03	1.23	0.75	0.86
5	B₂	3502	3502	0.01	59.87	0.75	0.86
6	B₂	994	994	0.61	4.56	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.492
Br2	0.000	0.370
H3	0.946	-1.995
H4	-0.946	-1.995

	C1	Br2	H3	H4
C1		1.8619	1.0719	1.0719
Br2	1.8619		2.5475	2.5475
H3	1.0719	2.5475		1.8927
H4	1.0719	2.5475	1.8927

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	116.366		Br2	C1	H4	116.366
H3	C1	H4	122.169

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	118.007		Br2	C1	H4	118.007
H3	C1	H4	123.986

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

using model chemistry: CBS-Q

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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