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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	²A^'
1	2	no	C*V	²Σ

	hartrees
Energy at 0K	-90.356521
Energy at 298.15K	-90.356336
HF Energy	-90.123392
Nuclear repulsion energy	17.439945

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4059	3872	127.66
2	A'	1262	1204	90.10
3	A'	352	336	193.89

Atom	x (Å)	y (Å)
O1	0.053	-0.383
Be2	0.053	1.026
H3	-0.635	-1.039

	O1	Be2	H3
O1		1.4093	0.9510
Be2	1.4093		2.1772
H3	0.9510	2.1772

All results from a given calculation for BeOH (beryllium monohydroxide)

using model chemistry: QCISD/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C*V)

	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	-90.355786
Energy at 298.15K
HF Energy	-90.123133
Nuclear repulsion energy	17.657961

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4171	3980	224.26
2	Σ	1331	1270	118.25
3	Π	175i	167i	179.28
3	Π	175i	167i	179.28

	O1	Be2	H3
O1		1.3808	0.9442
Be2	1.3808		2.3250
H3	0.9442	2.3250