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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	²A^'
1	2	yes	C2V	²A₁

	hartrees
Energy at 0K	-2612.894839
Energy at 298.15K
HF Energy	-2612.808841
Nuclear repulsion energy	80.326860

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3193	3060	5.14	124.07	0.12	0.21
2	A'	1378	1320	19.87	2.00	0.72	0.84
3	A'	710	680	20.72	8.54	0.26	0.41
4	A'	280	268	63.55	1.69	0.09	0.16
5	A"	3355	3214	0.42	62.47	0.75	0.86
6	A"	929	891	1.17	4.51	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	1.492	0.000
Br2	-0.006	-0.370	0.000
H3	0.126	1.989	0.959
H4	0.126	1.989	-0.959

	C1	Br2	H3	H4
C1		1.8619	1.0878	1.0878
Br2	1.8619		2.5495	2.5495
H3	1.0878	2.5495		1.9175
H4	1.0878	2.5495	1.9175

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

using model chemistry: B2PLYP=FULLultrafine/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	-2612.894801
Energy at 298.15K
HF Energy	-2612.808787
Nuclear repulsion energy	80.380675

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	3200	3066	3.99	122.59	0.12	0.21
2	A₁	1377	1319	20.60	1.44	0.72	0.84
3	A₁	712	683	19.57	8.48	0.25	0.40
4	B₁	202i	194i	70.99	0.21	0.75	0.86
5	B₂	3365	3224	0.87	61.48	0.75	0.86
6	B₂	924	885	1.27	4.24	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.490
Br2	0.000	0.370
H3	0.962	-1.996
H4	-0.962	-1.996

	C1	Br2	H3	H4
C1		1.8596	1.0870	1.0870
Br2	1.8596		2.5537	2.5537
H3	1.0870	2.5537		1.9241
H4	1.0870	2.5537	1.9241

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.173		Br2	C1	H4	117.173
H3	C1	H4	123.611

Number	Element	Mulliken
1	C	-0.154
2	Br	-0.022
3	H	0.088
4	H	0.088

	x	y	z	Total
	0.223	0.930	0.000	0.957
CHELPG
AIM
ESP

	x	y	z
x	2.114	0.057	0.000
y	0.057	5.479	0.002
z	0.000	0.002	2.827

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

using model chemistry: B2PLYP=FULLultrafine/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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