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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	-2608.829335
Energy at 298.15K	-2608.832966
HF Energy	-2608.720855
Nuclear repulsion energy	78.487222

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3252	3111	5.29
2	A'	1460	1397	32.38
3	A'	652	624	19.39
4	A'	163	156	105.07
5	A"	3419	3271	0.33
6	A"	957	916	1.65

Atom	x (Å)	y (Å)	z (Å)
C1	-0.003	1.535	0.000
Br2	-0.003	-0.379	0.000
H3	0.066	2.033	0.955
H4	0.066	2.033	-0.955

	C1	Br2	H3	H4
C1		1.9140	1.0798	1.0798
Br2	1.9140		2.5957	2.5957
H3	1.0798	2.5957		1.9106
H4	1.0798	2.5957	1.9106

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	-2608.829332
Energy at 298.15K
HF Energy	-2608.720852
Nuclear repulsion energy	78.511090

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	3254	3114	5.00	108.09	0.12	0.21
2	A₁	1459	1396	32.89	1.33	0.73	0.84
3	A₁	653	625	18.88	10.25	0.36	0.52
4	B₁	114i	109i	110.47	0.76	0.75	0.86
5	B₂	3422	3275	0.24	54.00	0.75	0.86
6	B₂	955	914	1.70	8.93	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.534
Br2	0.000	0.379
H3	0.956	-2.035
H4	-0.956	-2.035

	C1	Br2	H3	H4
C1		1.9131	1.0795	1.0795
Br2	1.9131		2.5966	2.5966
H3	1.0795	2.5966		1.9125
H4	1.0795	2.5966	1.9125

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.496		Br2	C1	H4	117.496
H3	C1	H4	124.429

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.647		Br2	C1	H4	117.647
H3	C1	H4	124.707

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)