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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	-2610.957965
Energy at 298.15K	-2610.960705
HF Energy	-2610.706489
Nuclear repulsion energy	70.511845

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2993	2845	72.24
2	A'	1177	1119	3.53
3	A'	713	677	83.72

Atom	x (Å)	y (Å)
C1	0.026	1.544
Br2	0.026	-0.315
H3	-1.075	1.755

	C1	Br2	H3
C1		1.8589	1.1211
Br2	1.8589		2.3447
H3	1.1211	2.3447

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: MP2=FULL/cc-pVDZ

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	-2610.959384
Energy at 298.15K	-2610.962110
HF Energy	-2610.733518
Nuclear repulsion energy	70.773253

	C1	Br2	H3
C1		1.8269	1.0947
Br2	1.8269		2.6297
H3	1.0947	2.6297

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: MP2=FULL/cc-pVDZ

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")