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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	-2598.279431
Energy at 298.15K	-2598.282082
HF Energy	-2598.142867
Nuclear repulsion energy	65.350361

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2732	2648	124.74
2	A'	1153	1117	8.52
3	A'	556	539	51.83

Atom	x (Å)	y (Å)
C1	0.027	1.678
Br2	0.027	-0.341
H3	-1.089	1.864

	C1	Br2	H3
C1		2.0188	1.1310
Br2	2.0188		2.4707
H3	1.1310	2.4707

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: QCISD/3-21G

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	-2598.289039
Energy at 298.15K	-2598.291694
HF Energy	-2598.180999
Nuclear repulsion energy	67.458542

	C1	Br2	H3
C1		1.9256	1.0891
Br2	1.9256		2.7111
H3	1.0891	2.7111

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: QCISD/3-21G

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")