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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	-90.323538
Energy at 298.15K	-90.323362
HF Energy	-90.102544
Nuclear repulsion energy	17.231523

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4012	3849	134.58
2	A'	1237	1186	77.53
3	A'	363	348	177.90

Atom	x (Å)	y (Å)
O1	0.054	-0.390
Be2	0.054	1.040
H3	-0.649	-1.040

	O1	Be2	H3
O1		1.4295	0.9574
Be2	1.4295		2.1950
H3	0.9574	2.1950

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

using model chemistry: QCISD/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	-90.322562
Energy at 298.15K
HF Energy	-90.101934
Nuclear repulsion energy	17.451714

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4139	3971	242.02
2	Σ	1312	1259	106.30
3	Π	224i	214i	159.87
3	Π	224i	214i	159.87

	O1	Be2	H3
O1		1.4005	0.9492
Be2	1.4005		2.3497
H3	0.9492	2.3497