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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	-2598.265486
Energy at 298.15K	-2598.268157
HF Energy	-2598.143414
Nuclear repulsion energy	66.059657

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2832	2638	97.08
2	A'	1182	1101	8.65
3	A'	583	543	85.54

Atom	x (Å)	y (Å)
C1	0.026	1.658
Br2	0.026	-0.337
H3	-1.078	1.861

	C1	Br2	H3
C1		1.9950	1.1227
Br2	1.9950		2.4603
H3	1.1227	2.4603

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: CID/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	-2598.281651
Energy at 298.15K	-2598.284318
HF Energy	-2598.181081
Nuclear repulsion energy	67.626266

	C1	Br2	H3
C1		1.9204	1.0865
Br2	1.9204		2.7090
H3	1.0865	2.7090

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: CID/3-21G

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")