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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	-2609.171589
Energy at 298.15K	-2609.175460
HF Energy	-2608.885862
Nuclear repulsion energy	80.437483

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3290	3065	5.21
2	A'	1462	1362	27.22
3	A'	706	658	18.90
4	A'	316	294	71.14
5	A"	3446	3210	0.42
6	A"	978	911	1.28

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	1.496	0.000
Br2	-0.008	-0.370	0.000
H3	0.157	1.981	0.944
H4	0.157	1.981	-0.944

	C1	Br2	H3	H4
C1		1.8657	1.0744	1.0744
Br2	1.8657		2.5388	2.5388
H3	1.0744	2.5388		1.8889
H4	1.0744	2.5388	1.8889

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

using model chemistry: MP3=FULL/6-31+G**

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	-2609.171539
Energy at 298.15K
HF Energy	-2608.885730
Nuclear repulsion energy	80.502382

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3298	3072	4.16
2	A₁	1462	1362	28.46
3	A₁	709	660	17.52
4	B₁	228i	212i	84.40
5	B₂	3457	3221	0.84
6	B₂	972	905	1.46

Atom	y (Å)	z (Å)
C1	0.000	-1.491
Br2	0.000	0.369
H3	0.948	-1.992
H4	-0.948	-1.992

	C1	Br2	H3	H4
C1		1.8600	1.0724	1.0724
Br2	1.8600		2.5446	2.5446
H3	1.0724	2.5446		1.8959
H4	1.0724	2.5446	1.8959

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	116.836		Br2	C1	H4	116.836
H3	C1	H4	123.042

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.879		Br2	C1	H4	117.879
H3	C1	H4	124.243

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

using model chemistry: MP3=FULL/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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