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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	-2609.863666
Energy at 298.15K	-2609.866390
HF Energy	-2609.863666
Nuclear repulsion energy	70.338646

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2922	2789	70.17
2	A'	1174	1120	3.69
3	A'	684	653	66.57

Atom	x (Å)	y (Å)
C1	0.026	1.550
Br2	0.026	-0.316
H3	-1.073	1.746

	C1	Br2	H3
C1		1.8655	1.1166
Br2	1.8655		2.3365
H3	1.1166	2.3365

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: HSEh1PBE/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	-2609.867055
Energy at 298.15K	-2609.869767
HF Energy	-2609.867055
Nuclear repulsion energy	71.261886

Number	Element	Mulliken
1	C	-0.120
2	Br	-0.025
3	H	0.145

	x	y	z	Total
	-1.373	-0.660	0.000	1.523
CHELPG
AIM
ESP

	x	y	z
x	3.177	-0.354	0.000
y	-0.354	5.924	0.000
z	0.000	0.000	2.620

<r²>	37.484
(<r²>)^1/2	6.122

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: HSEh1PBE/6-31G**

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")