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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	-2612.022779
Energy at 298.15K	-2612.026644
HF Energy	-2611.360351
Nuclear repulsion energy	80.883845

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3234	3068	7.02
2	A'	1439	1365	21.63
3	A'	734	696	20.26
4	A'	298	283	70.88
5	A"	3389	3215	0.09
6	A"	972	922	1.95

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	1.482	0.000
Br2	-0.006	-0.367	0.000
H3	0.124	1.979	0.948
H4	0.124	1.979	-0.948

	C1	Br2	H3	H4
C1		1.8493	1.0779	1.0779
Br2	1.8493		2.5333	2.5333
H3	1.0779	2.5333		1.8958
H4	1.0779	2.5333	1.8958

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

using model chemistry: MP2=FULL/6-311G**

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	-2612.022737
Energy at 298.15K
HF Energy	-2611.360207
Nuclear repulsion energy	80.949932

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	3242	3075	5.90	109.77	0.13	0.23
2	A₁	1439	1365	22.43	1.02	0.75	0.85
3	A₁	737	699	19.09	5.49	0.25	0.40
4	B₁	215i	204i	81.07	0.04	0.75	0.86
5	B₂	3401	3226	0.34	53.29	0.75	0.86
6	B₂	967	917	2.14	3.98	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.480
Br2	0.000	0.367
H3	0.951	-1.985
H4	-0.951	-1.985

	C1	Br2	H3	H4
C1		1.8467	1.0771	1.0771
Br2	1.8467		2.5372	2.5372
H3	1.0771	2.5372		1.9021
H4	1.0771	2.5372	1.9021

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.419		Br2	C1	H4	117.419
H3	C1	H4	123.136

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.989		Br2	C1	H4	117.989
H3	C1	H4	124.021

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

using model chemistry: MP2=FULL/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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