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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	-2610.322579
Energy at 298.15K	-2610.325313
HF Energy	-2610.322579
Nuclear repulsion energy	70.731074

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2899	2798	58.76
2	A'	1158	1118	4.18
3	A'	708	683	53.84

Atom	x (Å)	y (Å)
C1	0.026	1.536
Br2	0.026	-0.312
H3	-1.072	1.720

	C1	Br2	H3
C1		1.8484	1.1139
Br2	1.8484		2.3103
H3	1.1139	2.3103

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: TPSSh/6-31G(2df,p)

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	-2610.323944
Energy at 298.15K	-2610.326665
HF Energy	-2610.323944
Nuclear repulsion energy	71.657440

	C1	Br2	H3
C1		1.8011	1.0879
Br2	1.8011		2.5984
H3	1.0879	2.5984

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")