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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	-2611.341650
Energy at 298.15K	-2611.344390
HF Energy	-2610.693466
Nuclear repulsion energy	70.827047

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3006	2847	62.32
2	A'	1203	1140	3.82
3	A'	712	674	89.26

Atom	x (Å)	y (Å)
C1	0.026	1.536
Br2	0.026	-0.314
H3	-1.058	1.765

	C1	Br2	H3
C1		1.8502	1.1077
Br2	1.8502		2.3445
H3	1.1077	2.3445

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: MP2=FULL/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	-2611.344277
Energy at 298.15K	-2611.347005
HF Energy	-2610.721547
Nuclear repulsion energy	71.070649

	C1	Br2	H3
C1		1.8202	1.0833
Br2	1.8202		2.6131
H3	1.0833	2.6131

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: MP2=FULL/6-311G*

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")