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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	-2611.360669
Energy at 298.15K	-2611.364686
HF Energy	-2611.360669
Nuclear repulsion energy	80.138477

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3299	3011	11.01
2	A'	1492	1362	34.35
3	A'	716	654	22.39
4	A'	444	406	53.59
5	A"	3454	3152	0.05
6	A"	1005	917	1.24

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	1.502	0.000
Br2	-0.008	-0.371	0.000
H3	0.174	1.980	0.941
H4	0.174	1.980	-0.941

	C1	Br2	H3	H4
C1		1.8729	1.0707	1.0707
Br2	1.8729		2.5387	2.5387
H3	1.0707	2.5387		1.8812
H4	1.0707	2.5387	1.8812

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

using model chemistry: ROHF/6-311G**

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	-2611.355207
Energy at 298.15K
HF Energy	-2611.355207
Nuclear repulsion energy	80.290481

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3329	3038	8.42
2	A₁	1497	1366	36.98
3	A₁	728	664	19.40
4	B₁	508i	463i	73.38
5	B₂	3494	3188	0.21
6	B₂	998	910	1.55

Atom	y (Å)	z (Å)
C1	0.000	-1.497
Br2	0.000	0.370
H3	0.946	-1.993
H4	-0.946	-1.993

	C1	Br2	H3	H4
C1		1.8673	1.0679	1.0679
Br2	1.8673		2.5454	2.5454
H3	1.0679	2.5454		1.8916
H4	1.0679	2.5454	1.8916

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	116.517		Br2	C1	H4	116.517
H3	C1	H4	122.911

Number	Element	Mulliken
1	C	-0.264
2	Br	-0.050
3	H	0.157
4	H	0.157

	x	y	z	Total
	0.310	1.492	0.000	1.524
CHELPG
AIM
ESP

<r²>	43.167
(<r²>)^1/2	6.570

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

using model chemistry: ROHF/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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