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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	-2611.285462
Energy at 298.15K	-2611.288191
HF Energy	-2610.799796
Nuclear repulsion energy	70.704641

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	2935	2846
2	A'	1156	1121
3	A'	695	674

Atom	x (Å)	y (Å)
C1	0.026	1.541
Br2	0.026	-0.314
H3	-1.062	1.753

	C1	Br2	H3
C1		1.8548	1.1085
Br2	1.8548		2.3359
H3	1.1085	2.3359

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: CCSD(T)/cc-pVQZ

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	-2611.259564
Energy at 298.15K
HF Energy	-2610.827220
Nuclear repulsion energy	70.367396

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: CCSD(T)/cc-pVQZ

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")