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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	-2608.479526
Energy at 298.15K	-2608.482256
HF Energy	-2608.221209
Nuclear repulsion energy	70.687022

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3048	2863	51.97
2	A'	1199	1126	7.26
3	A'	689	647	92.55

Atom	x (Å)	y (Å)
C1	0.026	1.541
Br2	0.026	-0.314
H3	-1.057	1.756

	C1	Br2	H3
C1		1.8558	1.1036
Br2	1.8558		2.3364
H3	1.1036	2.3364

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: MP2=FULL/6-31+G**

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	-2608.481132
Energy at 298.15K	-2608.483854
HF Energy	-2608.249313
Nuclear repulsion energy	70.972189

	C1	Br2	H3
C1		1.8237	1.0789
Br2	1.8237		2.6106
H3	1.0789	2.6106

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: MP2=FULL/6-31+G**

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")