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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	-2611.009687
Energy at 298.15K	-2611.012402
HF Energy	-2610.712188
Nuclear repulsion energy	69.579079

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	2900	2792
2	A'	1149	1105
3	A'	664	639

Atom	x (Å)	y (Å)
C1	0.026	1.566
Br2	0.026	-0.319
H3	-1.081	1.775

	C1	Br2	H3
C1		1.8854	1.1267
Br2	1.8854		2.3686
H3	1.1267	2.3686

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: CCSD(T)/aug-cc-pVDZ

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	-2611.002217
Energy at 298.15K	-2611.004925
HF Energy	-2610.737847
Nuclear repulsion energy	70.379713

	C1	Br2	H3
C1		1.8374	1.0982
Br2	1.8374		2.6429
H3	1.0982	2.6429

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: CCSD(T)/aug-cc-pVDZ

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")