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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	-2610.962925
Energy at 298.15K	-2610.965653
HF Energy	-2610.695443
Nuclear repulsion energy	70.266185

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2969	2836	68.17
2	A'	1169	1117	3.47
3	A'	689	658	90.62

Atom	x (Å)	y (Å)
C1	0.026	1.550
Br2	0.026	-0.316
H3	-1.065	1.767

	C1	Br2	H3
C1		1.8666	1.1120
Br2	1.8666		2.3515
H3	1.1120	2.3515

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: CCD/6-311G**

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	-2610.962277
Energy at 298.15K	-2610.965000
HF Energy	-2610.723877
Nuclear repulsion energy	70.709045

	C1	Br2	H3
C1		1.8296	1.0858
Br2	1.8296		2.6286
H3	1.0858	2.6286

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: CCD/6-311G**

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")