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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	-2582.548020
Energy at 298.15K	-2582.550764
HF Energy	-2582.494259
Nuclear repulsion energy	68.905441

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3143	2794	72.56
2	A'	1332	1184	17.83
3	A'	799	710	87.28

Atom	x (Å)	y (Å)
C1	0.027	1.581
Br2	0.027	-0.322
H3	-1.108	1.779

	C1	Br2	H3
C1		1.9031	1.1523
Br2	1.9031		2.3879
H3	1.1523	2.3879

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: MP2=FULL/STO-3G

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	-2582.573813
Energy at 298.15K	-2582.576538
HF Energy	-2582.541524
Nuclear repulsion energy	69.676383

	C1	Br2	H3
C1		1.8589	1.1012
Br2	1.8589		2.6409
H3	1.1012	2.6409

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: MP2=FULL/STO-3G

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")