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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	-2608.426077
Energy at 298.15K	-2608.428796
HF Energy	-2608.202909
Nuclear repulsion energy	69.884717

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3026	2795	62.99
2	A'	1219	1126	2.78
3	A'	668	617	90.41

Atom	x (Å)	y (Å)
C1	0.026	1.560
Br2	0.026	-0.318
H3	-1.061	1.775

	C1	Br2	H3
C1		1.8782	1.1082
Br2	1.8782		2.3584
H3	1.1082	2.3584

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: CID/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	-2608.431674
Energy at 298.15K	-2608.434387
HF Energy	-2608.231975
Nuclear repulsion energy	70.427696

	C1	Br2	H3
C1		1.8383	1.0831
Br2	1.8383		2.6285
H3	1.0831	2.6285

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: CID/6-31G*

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")