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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	-2599.255761
Energy at 298.15K	-2599.259494
HF Energy	-2599.032643
Nuclear repulsion energy	79.504461

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3175	3037	5.81
2	A'	1457	1394	27.23
3	A'	705	675	17.04
4	A'	213	203	76.08
5	A"	3322	3178	0.38
6	A"	966	924	1.78

Atom	x (Å)	y (Å)	z (Å)
C1	-0.004	1.510	0.000
Br2	-0.004	-0.374	0.000
H3	0.091	2.015	0.953
H4	0.091	2.015	-0.953

	C1	Br2	H3	H4
C1		1.8845	1.0827	1.0827
Br2	1.8845		2.5738	2.5738
H3	1.0827	2.5738		1.9064
H4	1.0827	2.5738	1.9064

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

using model chemistry: CCD/3-21G*

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	-2599.255750
Energy at 298.15K
HF Energy	-2599.032635
Nuclear repulsion energy	79.523784

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3179	3041	5.30
2	A₁	1456	1392	28.08
3	A₁	706	675	16.43
4	B₁	154i	147i	82.69
5	B₂	3329	3184	0.23
6	B₂	963	921	1.87

Atom	y (Å)	z (Å)
C1	0.000	-1.509
Br2	0.000	0.374
H3	0.955	-2.018
H4	-0.955	-2.018

	C1	Br2	H3	H4
C1		1.8835	1.0822	1.0822
Br2	1.8835		2.5761	2.5761
H3	1.0822	2.5761		1.9100
H4	1.0822	2.5761	1.9100

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.769		Br2	C1	H4	117.769
H3	C1	H4	123.392

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	118.057		Br2	C1	H4	118.057
H3	C1	H4	123.887

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

using model chemistry: CCD/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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