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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	-2608.171103
Energy at 298.15K	-2608.173744
HF Energy	-2608.045875
Nuclear repulsion energy	66.081127

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2852	2675	111.54
2	A'	1158	1086	7.10
3	A'	542	509	88.94

Atom	x (Å)	y (Å)
C1	0.026	1.656
Br2	0.026	-0.337
H3	-1.080	1.864

	C1	Br2	H3
C1		1.9936	1.1259
Br2	1.9936		2.4635
H3	1.1259	2.4635

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: CISD/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	-2608.187309
Energy at 298.15K	-2608.189972
HF Energy	-2608.085442
Nuclear repulsion energy	68.115381

	C1	Br2	H3
C1		1.9052	1.0891
Br2	1.9052		2.6958
H3	1.0891	2.6958

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: CISD/6-31G

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")