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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	-2598.257383
Energy at 298.15K	-2598.260066
HF Energy	-2598.143470
Nuclear repulsion energy	66.495453

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2860	2730	106.07
2	A'	1188	1134	11.96
3	A'	601	574	89.16

Atom	x (Å)	y (Å)
C1	0.026	1.646
Br2	0.026	-0.335
H3	-1.076	1.848

	C1	Br2	H3
C1		1.9813	1.1205
Br2	1.9813		2.4458
H3	1.1205	2.4458

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: MP2=FULL/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	-2598.274160
Energy at 298.15K	-2598.276839
HF Energy	-2598.181145
Nuclear repulsion energy	67.926982

	C1	Br2	H3
C1		1.9118	1.0836
Br2	1.9118		2.6961
H3	1.0836	2.6961

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: MP2=FULL/3-21G

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")