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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	-90.483852
Energy at 298.15K	-90.483634
HF Energy	-90.413076
Nuclear repulsion energy	17.451258

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	4044	4044	128.84	81.73	0.27	0.43
2	A'	1283	1283	89.31	10.73	0.24	0.39
3	A'	324	324	194.90	10.03	0.57	0.72

Atom	x (Å)	y (Å)
O1	0.050	-0.378
Be2	0.050	1.027
H3	-0.596	-1.080

	O1	Be2	H3
O1		1.4053	0.9533
Be2	1.4053		2.2035
H3	0.9533	2.2035

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

using model chemistry: B2PLYP=FULL/6-31G**

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	-90.483236
Energy at 298.15K
HF Energy	-90.412392
Nuclear repulsion energy	17.632397

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4147	4147	208.56
2	Σ	1347	1347	112.93
3	Π	189i	189i	160.34
3	Π	189i	189i	160.34

	O1	Be2	H3
O1		1.3825	0.9460
Be2	1.3825		2.3285
H3	0.9460	2.3285