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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	-2609.101191
Energy at 298.15K	-2609.105202
HF Energy	-2608.870836
Nuclear repulsion energy	80.412103

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3280	3072	7.42
2	A'	1463	1370	27.91
3	A'	712	667	22.49
4	A'	453	424	52.13
5	A"	3438	3220	0.01
6	A"	979	917	0.94

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	1.495	0.000
Br2	-0.009	-0.369	0.000
H3	0.184	1.976	0.942
H4	0.184	1.976	-0.942

	C1	Br2	H3	H4
C1		1.8643	1.0750	1.0750
Br2	1.8643		2.5345	2.5345
H3	1.0750	2.5345		1.8838
H4	1.0750	2.5345	1.8838

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

using model chemistry: MP2/6-31G**

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	-2609.100971
Energy at 298.15K
HF Energy	-2608.870581
Nuclear repulsion energy	80.546928

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	3298	3088	4.72	101.37	0.12	0.21
2	A₁	1462	1369	30.52	2.39	0.66	0.80
3	A₁	717	671	19.61	6.65	0.22	0.36
4	B₁	335i	314i	72.05	0.73	0.75	0.86
5	B₂	3462	3242	0.47	52.39	0.75	0.86
6	B₂	966	904	1.15	3.93	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.490
Br2	0.000	0.369
H3	0.949	-1.991
H4	-0.949	-1.991

	C1	Br2	H3	H4
C1		1.8587	1.0732	1.0732
Br2	1.8587		2.5437	2.5437
H3	1.0732	2.5437		1.8975
H4	1.0732	2.5437	1.8975

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	116.566		Br2	C1	H4	116.566
H3	C1	H4	122.373

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.861		Br2	C1	H4	117.861
H3	C1	H4	124.278

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

using model chemistry: MP2/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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