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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	-90.363150
Energy at 298.15K	-90.362979
HF Energy	-90.106304
Nuclear repulsion energy	17.510139

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4101	3885	145.44
2	A'	1298	1230	100.24
3	A'	364	345	182.67

Atom	x (Å)	y (Å)
O1	0.050	-0.378
Be2	0.050	1.024
H3	-0.596	-1.071

	O1	Be2	H3
O1		1.4022	0.9474
Be2	1.4022		2.1927
H3	0.9474	2.1927

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

using model chemistry: CCD/6-31G(2df,p)

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	-90.362273
Energy at 298.15K
HF Energy	-90.105155
Nuclear repulsion energy	17.713393

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4196	3975	231.20
2	Σ	1358	1286	133.34
3	Π	237i	224i	158.39
3	Π	237i	224i	158.39

	O1	Be2	H3
O1		1.3767	0.9409
Be2	1.3767		2.3175
H3	0.9409	2.3175