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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	-2610.948059
Energy at 298.15K	-2610.950797
HF Energy	-2610.706485
Nuclear repulsion energy	70.440240

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2988	2846	72.99
2	A'	1176	1120	3.48
3	A'	710	677	84.08

Atom	x (Å)	y (Å)
C1	0.026	1.546
Br2	0.026	-0.315
H3	-1.076	1.756

	C1	Br2	H3
C1		1.8609	1.1222
Br2	1.8609		2.3465
H3	1.1222	2.3465

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: MP2/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	-2610.949455
Energy at 298.15K	-2610.952180
HF Energy	-2610.733525
Nuclear repulsion energy	70.706542

	C1	Br2	H3
C1		1.8287	1.0956
Br2	1.8287		2.6312
H3	1.0956	2.6312

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: MP2/cc-pVDZ

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")