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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	-2598.252561
Energy at 298.15K	-2598.255244
HF Energy	-2598.143468
Nuclear repulsion energy	66.490652

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2860	2729	106.03
2	A'	1188	1134	11.94
3	A'	601	574	89.12

Atom	x (Å)	y (Å)
C1	0.026	1.646
Br2	0.026	-0.335
H3	-1.076	1.849

	C1	Br2	H3
C1		1.9814	1.1206
Br2	1.9814		2.4460
H3	1.1206	2.4460

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	-2598.269441
Energy at 298.15K	-2598.272120
HF Energy	-2598.181143
Nuclear repulsion energy	67.917041

	C1	Br2	H3
C1		1.9121	1.0837
Br2	1.9121		2.6959
H3	1.0837	2.6959

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^")