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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	-2611.373078
Energy at 298.15K	-2611.377075
HF Energy	-2611.373078
Nuclear repulsion energy	80.008753

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3303	3008	9.29
2	A'	1473	1342	30.73
3	A'	714	650	21.97
4	A'	424	386	45.81
5	A"	3464	3154	0.26
6	A"	991	902	0.36

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	1.504	0.000
Br2	-0.008	-0.371	0.000
H3	0.171	1.983	0.948
H4	0.171	1.983	-0.948

	C1	Br2	H3	H4
C1		1.8748	1.0771	1.0771
Br2	1.8748		2.5444	2.5444
H3	1.0771	2.5444		1.8951
H4	1.0771	2.5444	1.8951

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

using model chemistry: HF/aug-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	-2611.372912
Energy at 298.15K
HF Energy	-2611.372912
Nuclear repulsion energy	80.108783

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	3314	3018	7.31	121.07	0.08	0.14
2	A₁	1473	1341	34.05	0.93	0.04	0.08
3	A₁	717	653	19.43	15.35	0.16	0.28
4	B₁	313i	285i	57.54	0.09	0.75	0.86
5	B₂	3482	3170	0.97	51.50	0.75	0.86
6	B₂	980	893	0.45	0.83	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.499
Br2	0.000	0.371
H3	0.954	-1.997
H4	-0.954	-1.997

	C1	Br2	H3	H4
C1		1.8703	1.0757	1.0757
Br2	1.8703		2.5528	2.5528
H3	1.0757	2.5528		1.9074
H4	1.0757	2.5528	1.9074

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	116.453		Br2	C1	H4	116.453
H3	C1	H4	123.214

Number	Element	Mulliken
1	C	-0.096
2	Br	0.272
3	H	-0.088
4	H	-0.088

	x	y	z	Total
	0.281	1.511	0.000	1.537
CHELPG
AIM
ESP

	x	y	z
x	3.980	0.026	0.000
y	0.026	6.151	0.000
z	0.000	0.000	4.191

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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