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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	-90.411892
Energy at 298.15K	-90.411742
HF Energy	-90.136258
Nuclear repulsion energy	17.464952

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4051	3871	130.79
2	A'	1278	1221	100.54
3	A'	383	366	176.42

Atom	x (Å)	y (Å)
O1	0.050	-0.380
Be2	0.050	1.026
H3	-0.606	-1.066

	O1	Be2	H3
O1		1.4065	0.9493
Be2	1.4065		2.1927
H3	0.9493	2.1927

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

using model chemistry: QCISD/cc-pVTZ

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	-90.410741
Energy at 298.15K
HF Energy	-90.135366
Nuclear repulsion energy	17.666459

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4145	3960	213.06
2	Σ	1336	1277	137.89
3	Π	259i	247i	156.43
3	Π	259i	247i	156.43

	O1	Be2	H3
O1		1.3806	0.9429
Be2	1.3806		2.3235
H3	0.9429	2.3235