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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	-2608.450528
Energy at 298.15K	-2608.453232
HF Energy	-2608.202578
Nuclear repulsion energy	69.353116

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2928	2788	78.95
2	A'	1193	1136	2.78
3	A'	646	615	67.72

Atom	x (Å)	y (Å)
C1	0.026	1.573
Br2	0.026	-0.320
H3	-1.071	1.777

	C1	Br2	H3
C1		1.8936	1.1163
Br2	1.8936		2.3671
H3	1.1163	2.3671

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: QCISD/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	-2608.449545
Energy at 298.15K	-2608.452250
HF Energy	-2608.231890
Nuclear repulsion energy	70.353265

	C1	Br2	H3
C1		1.8401	1.0879
Br2	1.8401		2.6302
H3	1.0879	2.6302

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: QCISD/6-31G*

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")