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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	-2613.783375
Energy at 298.15K	-2613.787010
HF Energy	-2613.783375
Nuclear repulsion energy	81.336766

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3195	3058	5.00
2	A'	1384	1325	16.12
3	A'	733	701	17.75
4	A'	144	137	68.80
5	A"	3353	3209	0.49
6	A"	931	891	1.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.473	0.000
Br2	0.000	-0.365	0.000
H3	-0.000	1.973	0.950
H4	-0.000	1.973	-0.950

	C1	Br2	H3	H4
C1		1.8377	1.0739	1.0739
Br2	1.8377		2.5242	2.5242
H3	1.0739	2.5242		1.8999
H4	1.0739	2.5242	1.8999

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

using model chemistry: B1B95/cc-pVTZ

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	-2613.783366
Energy at 298.15K
HF Energy	-2613.783366
Nuclear repulsion energy	81.362975

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	3193	3056	5.05	119.06	0.11	0.19
2	A₁	1384	1325	16.02	0.84	0.66	0.80
3	A₁	729	698	17.75	9.83	0.18	0.31
4	B₁	140	134	68.78	0.07	0.75	0.86
5	B₂	3351	3207	0.49	55.99	0.75	0.86
6	B₂	931	891	1.14	2.26	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.472
Br2	0.000	0.365
H3	0.950	-1.973
H4	-0.950	-1.973

	C1	Br2	H3	H4
C1		1.8370	1.0739	1.0739
Br2	1.8370		2.5237	2.5237
H3	1.0739	2.5237		1.8996
H4	1.0739	2.5237	1.8996

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.802		Br2	C1	H4	117.802
H3	C1	H4	124.396

Number	Element	Mulliken
1	C	-0.301
2	Br	0.000
3	H	0.151
4	H	0.151

	x	y	z	Total
	0.000	0.934	0.000	0.934
CHELPG
AIM
ESP

<r²>	42.332
(<r²>)^1/2	6.506

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

using model chemistry: B1B95/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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