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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	-2600.979006
Energy at 298.15K	-2600.982747
HF Energy	-2600.979006
Nuclear repulsion energy	79.008605

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3226	3079	3.03
2	A'	1406	1342	24.71
3	A'	677	647	22.22
4	A'	234	223	142.35
5	A"	3393	3239	0.01
6	A"	917	876	2.68

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	1.524	0.000
Br2	-0.000	-0.377	0.000
H3	0.000	2.019	0.957
H4	0.000	2.019	-0.957

	C1	Br2	H3	H4
C1		1.9003	1.0773	1.0773
Br2	1.9003		2.5798	2.5798
H3	1.0773	2.5798		1.9130
H4	1.0773	2.5798	1.9130

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

using model chemistry: mPW1PW91/3-21G

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	-2600.978998
Energy at 298.15K
HF Energy	-2600.978998
Nuclear repulsion energy	78.989489

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	3224	3078	3.03	100.84	0.12	0.21
2	A₁	1406	1342	24.83	1.12	0.70	0.83
3	A₁	680	649	22.21	8.88	0.37	0.54
4	B₁	236	225	142.35	0.21	0.75	0.86
5	B₂	3392	3238	0.01	52.00	0.75	0.86
6	B₂	917	875	2.69	8.22	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.524
Br2	0.000	0.377
H3	0.957	-2.020
H4	-0.957	-2.020

	C1	Br2	H3	H4
C1		1.9009	1.0772	1.0772
Br2	1.9009		2.5801	2.5801
H3	1.0772	2.5801		1.9132
H4	1.0772	2.5801	1.9132

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.389		Br2	C1	H4	117.389
H3	C1	H4	125.223

Number	Element	Mulliken
1	C	-0.681
2	Br	0.145
3	H	0.268
4	H	0.268

	x	y	z	Total
	0.000	0.992	0.000	0.992
CHELPG
AIM
ESP

<r²>	43.821
(<r²>)^1/2	6.620

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

using model chemistry: mPW1PW91/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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