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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
2	1	yes	CS	³A^"

	hartrees
Energy at 0K	-2607.228555
Energy at 298.15K	-2607.231277
HF Energy	-2607.228555
Nuclear repulsion energy	70.653113

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2793	2741	71.11
2	A'	1130	1109	4.27
3	A'	690	677	49.85

Atom	x (Å)	y (Å)
C1	0.027	1.542
Br2	0.027	-0.314
H3	-1.090	1.725

	C1	Br2	H3
C1		1.8559	1.1313
Br2	1.8559		2.3244
H3	1.1313	2.3244

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: LSDA/6-31G**

States and conformations

State 1 (¹A^')

State 2 (³A^")

	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	-2607.222045
Energy at 298.15K	-2607.224748
HF Energy	-2607.222045
Nuclear repulsion energy	71.876052

Number	Element	Mulliken
1	C	-0.158
2	Br	0.011
3	H	0.147

	x	y	z	Total
	-1.322	-0.934	0.000	1.619
CHELPG
AIM
ESP

	x	y	z
x	3.255	-0.358	0.000
y	-0.358	5.926	0.000
z	0.000	0.000	2.584

<r²>	37.290
(<r²>)^1/2	6.107

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: LSDA/6-31G**

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")