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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	-2611.189454
Energy at 298.15K	-2611.192188
HF Energy	-2610.795416
Nuclear repulsion energy	70.819540

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2976	2848	35.99
2	A'	1171	1120	4.23
3	A'	698	668	78.36

Atom	x (Å)	y (Å)
C1	0.026	1.537
Br2	0.026	-0.314
H3	-1.058	1.759

	C1	Br2	H3
C1		1.8512	1.1058
Br2	1.8512		2.3388
H3	1.1058	2.3388

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: CCD/aug-cc-pVTZ

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	-2611.184589
Energy at 298.15K	-2611.187311
HF Energy	-2610.822186
Nuclear repulsion energy	71.297298

	C1	Br2	H3
C1		1.8136	1.0803
Br2	1.8136		2.6145
H3	1.0803	2.6145

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: CCD/aug-cc-pVTZ

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")