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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	-90.440972
Energy at 298.15K	-90.440770
HF Energy	-90.144725
Nuclear repulsion energy	17.447584

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'	4030	3827	155.82	96.77	0.15	0.27
2	A'	1260	1197	125.64	4.84	0.34	0.50
3	A'	337	320	171.35	4.48	0.72	0.84

Atom	x (Å)	y (Å)
O1	0.046	-0.376
Be2	0.046	1.030
H3	-0.558	-1.109

	O1	Be2	H3
O1		1.4065	0.9500
Be2	1.4065		2.2233
H3	0.9500	2.2233

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

using model chemistry: MP2/aug-cc-pVQZ

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	-90.440293
Energy at 298.15K
HF Energy	-90.143970
Nuclear repulsion energy	17.614700

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4104	3898	222.50
2	Σ	1308	1242	161.81
3	Π	238i	226i	147.31
3	Π	238i	226i	147.31

	O1	Be2	H3
O1		1.3851	0.9449
Be2	1.3851		2.3299
H3	0.9449	2.3299