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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	-2608.460372
Energy at 298.15K	-2608.463100
HF Energy	-2608.204944
Nuclear repulsion energy	70.393625

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3034	2835	69.15
2	A'	1202	1123	3.72
3	A'	686	641	84.23

Atom	x (Å)	y (Å)
C1	0.026	1.549
Br2	0.026	-0.316
H3	-1.061	1.754

	C1	Br2	H3
C1		1.8646	1.1056
Br2	1.8646		2.3373
H3	1.1056	2.3373

All results from a given calculation for CHBr (bromomethylene)

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

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	-2608.463454
Energy at 298.15K	-2608.466175
HF Energy	-2608.234179
Nuclear repulsion energy	70.836638

	C1	Br2	H3
C1		1.8279	1.0784
Br2	1.8279		2.6098
H3	1.0784	2.6098

All results from a given calculation for CHBr (bromomethylene)

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

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")