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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	-2608.457177
Energy at 298.15K	-2608.459883
HF Energy	-2608.202535
Nuclear repulsion energy	69.377755

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	2905	2795
2	A'	1186	1141
3	A'	649	625

Atom	x (Å)	y (Å)
C1	0.026	1.572
Br2	0.026	-0.320
H3	-1.073	1.778

	C1	Br2	H3
C1		1.8925	1.1182
Br2	1.8925		2.3684
H3	1.1182	2.3684

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: CCSD(T)/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	-2608.454067
Energy at 298.15K	-2608.456769
HF Energy	-2608.231876
Nuclear repulsion energy	70.286208

	C1	Br2	H3
C1		1.8419	1.0886
Br2	1.8419		2.6328
H3	1.0886	2.6328

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: CCSD(T)/6-31G*

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")