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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	-2611.643428
Energy at 298.15K	-2611.647301
HF Energy	-2611.367876
Nuclear repulsion energy	80.077056

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3189	3060	6.47
2	A'	1395	1338	21.61
3	A'	712	683	16.65
4	A'	322	309	58.16
5	A"	3340	3204	0.02
6	A"	933	895	0.82

Atom	x (Å)	y (Å)	z (Å)
C1	-0.007	1.496	0.000
Br2	-0.007	-0.371	0.000
H3	0.142	1.998	0.959
H4	0.142	1.998	-0.959

	C1	Br2	H3	H4
C1		1.8671	1.0926	1.0926
Br2	1.8671		2.5597	2.5597
H3	1.0926	2.5597		1.9189
H4	1.0926	2.5597	1.9189

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

using model chemistry: QCISD/cc-pVDZ

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	-2611.643366
Energy at 298.15K
HF Energy	-2611.367668
Nuclear repulsion energy	80.132570

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3198	3068	4.98
2	A₁	1394	1337	22.78
3	A₁	714	685	15.38
4	B₁	232i	222i	67.64
5	B₂	3352	3216	0.22
6	B₂	925	888	0.92

Atom	y (Å)	z (Å)
C1	0.000	-1.494
Br2	0.000	0.371
H3	0.964	-2.007
H4	-0.964	-2.007

	C1	Br2	H3	H4
C1		1.8645	1.0916	1.0916
Br2	1.8645		2.5653	2.5653
H3	1.0916	2.5653		1.9272
H4	1.0916	2.5653	1.9272

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.310		Br2	C1	H4	117.310
H3	C1	H4	122.826

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	118.027		Br2	C1	H4	118.027
H3	C1	H4	123.947

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

using model chemistry: QCISD/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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