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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	-2598.572521
Energy at 298.15K	-2598.575234
HF Energy	-2598.366080
Nuclear repulsion energy	68.922995

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2858	2659	81.33
2	A'	1198	1114	6.15
3	A'	658	612	92.50

Atom	x (Å)	y (Å)
C1	0.026	1.581
Br2	0.026	-0.323
H3	-1.071	1.808

	C1	Br2	H3
C1		1.9042	1.1202
Br2	1.9042		2.3963
H3	1.1202	2.3963

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: CID/3-21G*

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	-2598.588329
Energy at 298.15K	-2598.591047
HF Energy	-2598.402132
Nuclear repulsion energy	69.791042

	C1	Br2	H3
C1		1.8564	1.0853
Br2	1.8564		2.6450
H3	1.0853	2.6450

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: CID/3-21G*

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")