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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	-2598.589231
Energy at 298.15K	-2598.591937
HF Energy	-2598.365811
Nuclear repulsion energy	68.670105

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2774	2653	89.97
2	A'	1180	1128	5.41
3	A'	647	619	90.21

Atom	x (Å)	y (Å)
C1	0.026	1.587
Br2	0.026	-0.324
H3	-1.079	1.810

	C1	Br2	H3
C1		1.9112	1.1273
Br2	1.9112		2.4027
H3	1.1273	2.4027

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: CCD/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	-2598.600133
Energy at 298.15K	-2598.602846
HF Energy	-2598.402041
Nuclear repulsion energy	69.677771

	C1	Br2	H3
C1		1.8591	1.0891
Br2	1.8591		2.6500
H3	1.0891	2.6500

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: CCD/3-21G*

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")