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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	-2610.972721
Energy at 298.15K	-2610.975448
HF Energy	-2610.706513
Nuclear repulsion energy	69.910304

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2956	2828	74.39
2	A'	1170	1120	2.26
3	A'	686	657	86.36

Atom	x (Å)	y (Å)
C1	0.026	1.558
Br2	0.026	-0.318
H3	-1.078	1.771

	C1	Br2	H3
C1		1.8756	1.1251
Br2	1.8756		2.3629
H3	1.1251	2.3629

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: CCD/cc-pVDZ

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	-2610.970860
Energy at 298.15K	-2610.973576
HF Energy	-2610.733544
Nuclear repulsion energy	70.388713

	C1	Br2	H3
C1		1.8369	1.0980
Br2	1.8369		2.6461
H3	1.0980	2.6461

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: CCD/cc-pVDZ

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")