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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	-2611.095046
Energy at 298.15K	-2611.098827
HF Energy	-2611.095046
Nuclear repulsion energy	79.566469

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3242	3092	2.81
2	A'	1413	1347	21.33
3	A'	672	641	25.31
4	A'	263	251	140.94
5	A"	3416	3258	0.12
6	A"	945	901	2.40

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	1.511	0.000
Br2	-0.000	-0.374	0.000
H3	0.001	2.006	0.956
H4	0.001	2.006	-0.956

	C1	Br2	H3	H4
C1		1.8851	1.0766	1.0766
Br2	1.8851		2.5650	2.5650
H3	1.0766	2.5650		1.9122
H4	1.0766	2.5650	1.9122

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

using model chemistry: B1B95/6-31G

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	-2611.095052
Energy at 298.15K
HF Energy	-2611.095052
Nuclear repulsion energy	79.541095

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	3240	3090	2.81	113.78	0.12	0.21
2	A₁	1411	1346	21.39	1.37	0.70	0.82
3	A₁	668	637	25.40	10.47	0.36	0.53
4	B₁	256	244	140.86	0.14	0.75	0.86
5	B₂	3415	3257	0.10	56.41	0.75	0.86
6	B₂	943	900	2.39	8.91	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.512
Br2	0.000	0.374
H3	0.956	-2.007
H4	-0.956	-2.007

	C1	Br2	H3	H4
C1		1.8858	1.0766	1.0766
Br2	1.8858		2.5655	2.5655
H3	1.0766	2.5655		1.9122
H4	1.0766	2.5655	1.9122

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.371		Br2	C1	H4	117.371
H3	C1	H4	125.258

Number	Element	Mulliken
1	C	-0.542
2	Br	0.106
3	H	0.218
4	H	0.218

	x	y	z	Total
	0.002	1.151	0.000	1.151
CHELPG
AIM
ESP

<r²>	43.456
(<r²>)^1/2	6.592

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

using model chemistry: B1B95/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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