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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	-2608.448597
Energy at 298.15K	-2608.451308
HF Energy	-2608.202679
Nuclear repulsion energy	69.550465

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2940	2776	73.61
2	A'	1197	1130	2.47
3	A'	657	620	78.85

Atom	x (Å)	y (Å)
C1	0.026	1.568
Br2	0.026	-0.320
H3	-1.069	1.777

	C1	Br2	H3
C1		1.8876	1.1152
Br2	1.8876		2.3654
H3	1.1152	2.3654

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: CCSD/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	-2608.448564
Energy at 298.15K	-2608.451270
HF Energy	-2608.231908
Nuclear repulsion energy	70.356543

	C1	Br2	H3
C1		1.8400	1.0870
Br2	1.8400		2.6311
H3	1.0870	2.6311

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: CCSD/6-31G*

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")