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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	-2608.165557
Energy at 298.15K	-2608.168215
HF Energy	-2608.046093
Nuclear repulsion energy	66.721007

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2889	2745	116.54
2	A'	1168	1110	9.99
3	A'	565	537	94.46

Atom	x (Å)	y (Å)
C1	0.026	1.639
Br2	0.026	-0.334
H3	-1.076	1.853

	C1	Br2	H3
C1		1.9728	1.1229
Br2	1.9728		2.4489
H3	1.1229	2.4489

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: MP2=FULL/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	-2608.184041
Energy at 298.15K	-2608.186723
HF Energy	-2608.085577
Nuclear repulsion energy	68.487340

	C1	Br2	H3
C1		1.8944	1.0858
Br2	1.8944		2.6829
H3	1.0858	2.6829

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: MP2=FULL/6-31G

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")