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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	-2611.413066
Energy at 298.15K	-2611.417050
HF Energy	-2611.413066
Nuclear repulsion energy	80.361824

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3301	2992	9.35
2	A'	1493	1353	30.07
3	A'	719	652	20.24
4	A'	409	371	46.66
5	A"	3453	3130	0.09
6	A"	999	906	0.55

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	1.498	0.000
Br2	-0.009	-0.370	0.000
H3	0.174	1.976	0.938
H4	0.174	1.976	-0.938

	C1	Br2	H3	H4
C1		1.8675	1.0687	1.0687
Br2	1.8675		2.5330	2.5330
H3	1.0687	2.5330		1.8759
H4	1.0687	2.5330	1.8759

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

using model chemistry: HF/Def2TZVPP

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	-2611.412933
Energy at 298.15K
HF Energy	-2611.412933
Nuclear repulsion energy	80.471387

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	3311	3001	7.56	118.59	0.10	0.18
2	A₁	1491	1351	32.30	0.38	0.28	0.43
3	A₁	723	655	18.04	12.73	0.22	0.36
4	B₁	299i	271i	58.13	0.00	0.75	0.86
5	B₂	3469	3145	0.52	53.81	0.75	0.86
6	B₂	989	896	0.66	1.22	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.493
Br2	0.000	0.370
H3	0.944	-1.991
H4	-0.944	-1.991

	C1	Br2	H3	H4
C1		1.8624	1.0671	1.0671
Br2	1.8624		2.5421	2.5421
H3	1.0671	2.5421		1.8877
H4	1.0671	2.5421	1.8877

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	116.591		Br2	C1	H4	116.591
H3	C1	H4	122.734

Number	Element	Mulliken
1	C	-0.122
2	Br	-0.058
3	H	0.090
4	H	0.090

	x	y	z	Total
	0.263	1.462	0.000	1.486
CHELPG
AIM
ESP

	x	y	z
x	3.377	0.041	0.000
y	0.041	5.837	0.000
z	0.000	0.000	3.708

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

using model chemistry: HF/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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