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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	-90.380032
Energy at 298.15K	-90.379831
HF Energy	-90.119821
Nuclear repulsion energy	17.324174

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4086	3871	141.26
2	A'	1249	1184	139.69
3	A'	338	321	216.91

Atom	x (Å)	y (Å)
O1	0.043	-0.378
Be2	0.043	1.042
H3	-0.519	-1.143

	O1	Be2	H3
O1		1.4197	0.9495
Be2	1.4197		2.2561
H3	0.9495	2.2561

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

using model chemistry: CCSD=FULL/TZVP

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	-90.379412
Energy at 298.15K
HF Energy	-90.119690
Nuclear repulsion energy	17.494597

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4165	3946	220.23
2	Σ	1294	1226	175.85
3	Π	252i	239i	181.47
3	Π	252i	239i	181.47

	O1	Be2	H3
O1		1.3980	0.9452
Be2	1.3980		2.3433
H3	0.9452	2.3433