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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	-2598.568270
Energy at 298.15K	-2598.570989
HF Energy	-2598.366035
Nuclear repulsion energy	69.147128

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2846	2708	89.68
2	A'	1190	1132	7.70
3	A'	670	638	90.03

Atom	x (Å)	y (Å)
C1	0.026	1.576
Br2	0.026	-0.322
H3	-1.073	1.797

	C1	Br2	H3
C1		1.8978	1.1216
Br2	1.8978		2.3870
H3	1.1216	2.3870

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: MP2/3-21G*

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	-2598.581585
Energy at 298.15K	-2598.584309
HF Energy	-2598.402134
Nuclear repulsion energy	69.962713

	C1	Br2	H3
C1		1.8518	1.0850
Br2	1.8518		2.6358
H3	1.0850	2.6358

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: MP2/3-21G*

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")