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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	-2611.103848
Energy at 298.15K	-2611.106561
HF Energy	-2610.740252
Nuclear repulsion energy	69.884504

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2969	2836	71.09
2	A'	1163	1111	6.20
3	A'	658	628	75.00

Atom	x (Å)	y (Å)
C1	0.026	1.561
Br2	0.026	-0.318
H3	-1.065	1.761

	C1	Br2	H3
C1		1.8793	1.1088
Br2	1.8793		2.3474
H3	1.1088	2.3474

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: QCISD/TZVP

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	-2611.101969
Energy at 298.15K	-2611.104682
HF Energy	-2610.769199
Nuclear repulsion energy	70.667790

	C1	Br2	H3
C1		1.8317	1.0824
Br2	1.8317		2.6219
H3	1.0824	2.6219

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: QCISD/TZVP

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")