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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	-90.319831
Energy at 298.15K	-90.319622
HF Energy	-90.102587
Nuclear repulsion energy	17.253029

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'	4015	3815	161.93	74.84	0.24	0.38
2	A'	1242	1180	80.27	9.01	0.32	0.49
3	A'	332	316	181.04	15.11	0.58	0.73

Atom	x (Å)	y (Å)
O1	0.053	-0.388
Be2	0.053	1.039
H3	-0.638	-1.050

	O1	Be2	H3
O1		1.4266	0.9575
Be2	1.4266		2.2003
H3	0.9575	2.2003

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

using model chemistry: MP2=FULL/cc-pVDZ

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	-90.319116
Energy at 298.15K
HF Energy	-90.101937
Nuclear repulsion energy	17.467891

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4129	3925	270.79
2	Σ	1311	1246	106.83
3	Π	187i	177i	163.04
3	Π	187i	177i	163.04

	O1	Be2	H3
O1		1.3984	0.9498
Be2	1.3984		2.3482
H3	0.9498	2.3482