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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	-2600.691153
Energy at 298.15K	-2600.694967
HF Energy	-2600.691153
Nuclear repulsion energy	80.716052

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3203	3074	4.44
2	A'	1428	1371	17.18
3	A'	744	714	18.06
4	A'	263	253	110.71
5	A"	3358	3223	0.00
6	A"	950	912	3.26

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	1.484	0.000
Br2	-0.000	-0.368	0.000
H3	0.000	1.992	0.953
H4	0.000	1.992	-0.953

	C1	Br2	H3	H4
C1		1.8519	1.0801	1.0801
Br2	1.8519		2.5454	2.5454
H3	1.0801	2.5454		1.9061
H4	1.0801	2.5454	1.9061

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

using model chemistry: PBE1PBE/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	-2600.691133
Energy at 298.15K
HF Energy	-2600.691133
Nuclear repulsion energy	80.701679

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	3202	3073	4.41	97.90	0.12	0.21
2	A₁	1428	1370	17.15	3.30	0.61	0.76
3	A₁	738	708	18.12	7.10	0.25	0.40
4	B₁	262	251	110.70	0.37	0.75	0.86
5	B₂	3357	3222	0.00	54.14	0.75	0.86
6	B₂	950	912	3.27	4.65	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.484
Br2	0.000	0.368
H3	0.953	-1.992
H4	-0.953	-1.992

	C1	Br2	H3	H4
C1		1.8523	1.0800	1.0800
Br2	1.8523		2.5457	2.5457
H3	1.0800	2.5457		1.9060
H4	1.0800	2.5457	1.9060

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	118.074		Br2	C1	H4	118.074
H3	C1	H4	123.852

Number	Element	Mulliken
1	C	-0.486
2	Br	-0.011
3	H	0.248
4	H	0.248

	x	y	z	Total
	0.001	0.885	0.000	0.885
CHELPG
AIM
ESP

<r²>	42.479
(<r²>)^1/2	6.518

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

using model chemistry: PBE1PBE/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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