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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	-2610.936860
Energy at 298.15K	-2610.939591
HF Energy	-2610.693651
Nuclear repulsion energy	70.275127

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3011	2786	61.35
2	A'	1206	1116	3.06
3	A'	691	639	89.32

Atom	x (Å)	y (Å)
C1	0.026	1.550
Br2	0.026	-0.316
H3	-1.058	1.777

	C1	Br2	H3
C1		1.8661	1.1072
Br2	1.8661		2.3572
H3	1.1072	2.3572

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: CISD/6-311G*

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	-2610.941911
Energy at 298.15K	-2610.944632
HF Energy	-2610.721672
Nuclear repulsion energy	70.730294

	C1	Br2	H3
C1		1.8294	1.0834
Br2	1.8294		2.6249
H3	1.0834	2.6249

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: CISD/6-311G*

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")