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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	-2611.368222
Energy at 298.15K	-2611.372265
HF Energy	-2611.368222
Nuclear repulsion energy	79.979953

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3310	2849	9.56
2	A'	1467	1263	32.24
3	A'	713	614	23.27
4	A'	482	415	46.17
5	A"	3469	2986	0.20
6	A"	989	851	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	1.504	0.000
Br2	-0.009	-0.371	0.000
H3	0.192	1.982	0.947
H4	0.192	1.982	-0.947

	C1	Br2	H3	H4
C1		1.8753	1.0794	1.0794
Br2	1.8753		2.5445	2.5445
H3	1.0794	2.5445		1.8933
H4	1.0794	2.5445	1.8933

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

using model chemistry: ROHF/cc-pVDZ

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	-2611.362722
Energy at 298.15K
HF Energy	-2611.362722
Nuclear repulsion energy	80.156092

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3341	2876	6.13
2	A₁	1471	1266	35.57
3	A₁	726	625	20.10
4	B₁	530i	456i	62.10
5	B₂	3510	3021	1.65
6	B₂	979	842	0.88

Atom	y (Å)	z (Å)
C1	0.000	-1.498
Br2	0.000	0.371
H3	0.953	-1.998
H4	-0.953	-1.998

	C1	Br2	H3	H4
C1		1.8686	1.0764	1.0764
Br2	1.8686		2.5532	2.5532
H3	1.0764	2.5532		1.9066
H4	1.0764	2.5532	1.9066

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	116.288		Br2	C1	H4	116.288
H3	C1	H4	122.569

Number	Element	Mulliken
1	C	-0.123
2	Br	-0.081
3	H	0.102
4	H	0.102

	x	y	z	Total
	0.319	1.428	0.000	1.464
CHELPG
AIM
ESP

<r²>	43.165
(<r²>)^1/2	6.570

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

using model chemistry: ROHF/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

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