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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	-2611.356672
Energy at 298.15K	-2611.360725
HF Energy	-2611.356672
Nuclear repulsion energy	80.087967

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3314	2835	14.92
2	A'	1505	1287	36.56
3	A'	715	612	22.86
4	A'	490	419	52.63
5	A"	3465	2965	0.91
6	A"	1013	866	1.21

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	1.504	0.000
Br2	-0.009	-0.371	0.000
H3	0.192	1.980	0.937
H4	0.192	1.980	-0.937

	C1	Br2	H3	H4
C1		1.8745	1.0704	1.0704
Br2	1.8745		2.5388	2.5388
H3	1.0704	2.5388		1.8745
H4	1.0704	2.5388	1.8745

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	-2611.351010
Energy at 298.15K
HF Energy	-2611.351010
Nuclear repulsion energy	80.270124

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3345	2862	11.43
2	A₁	1507	1289	40.27
3	A₁	728	623	19.07
4	B₁	548i	469i	80.34
5	B₂	3507	3001	0.03
6	B₂	1003	858	1.51

Atom	y (Å)	z (Å)
C1	0.000	-1.497
Br2	0.000	0.371
H3	0.944	-1.995
H4	-0.944	-1.995

	C1	Br2	H3	H4
C1		1.8677	1.0674	1.0674
Br2	1.8677		2.5473	2.5473
H3	1.0674	2.5473		1.8880
H4	1.0674	2.5473	1.8880

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	116.428		Br2	C1	H4	116.428
H3	C1	H4	122.233

Number	Element	Mulliken
1	C	-0.499
2	Br	-0.032
3	H	0.266
4	H	0.266

	x	y	z	Total
	0.349	1.497	0.000	1.537
CHELPG
AIM
ESP

<r²>	43.212
(<r²>)^1/2	6.574

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)