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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	-2609.343182
Energy at 298.15K	-2609.346973
HF Energy	-2609.053535
Nuclear repulsion energy	81.645722

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3261	3080	2.97
2	A'	1435	1356	16.96
3	A'	767	725	16.49
4	A'	234	221	58.33
5	A"	3414	3224	1.63
6	A"	969	915	0.78

Atom	x (Å)	y (Å)	z (Å)
C1	-0.005	1.465	0.000
Br2	-0.005	-0.364	0.000
H3	0.097	1.972	0.943
H4	0.097	1.972	-0.943

	C1	Br2	H3	H4
C1		1.8285	1.0761	1.0761
Br2	1.8285		2.5215	2.5215
H3	1.0761	2.5215		1.8867
H4	1.0761	2.5215	1.8867

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

using model chemistry: MP2/6-31G(2df,p)

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	-2609.343166
Energy at 298.15K
HF Energy	-2609.053446
Nuclear repulsion energy	81.714410

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	3267	3085	2.35	91.98	0.11	0.20
2	A₁	1435	1355	17.28	2.22	0.75	0.86
3	A₁	770	728	15.79	6.23	0.11	0.20
4	B₁	167i	158i	62.93	0.25	0.75	0.86
5	B₂	3421	3231	2.08	48.55	0.75	0.86
6	B₂	966	913	0.81	1.92	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.463
Br2	0.000	0.364
H3	0.946	-1.975
H4	-0.946	-1.975

	C1	Br2	H3	H4
C1		1.8263	1.0755	1.0755
Br2	1.8263		2.5227	2.5227
H3	1.0755	2.5227		1.8910
H4	1.0755	2.5227	1.8910

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	118.147		Br2	C1	H4	118.147
H3	C1	H4	122.482

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	118.460		Br2	C1	H4	118.460
H3	C1	H4	123.080

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

using model chemistry: MP2/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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