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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	-90.306178
Energy at 298.15K	-90.305965
HF Energy	-90.097921
Nuclear repulsion energy	17.376568

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4080	3821	149.95
2	A'	1275	1194	93.43
3	A'	329	308	203.65

Atom	x (Å)	y (Å)
O1	0.050	-0.382
Be2	0.050	1.032
H3	-0.604	-1.076

	O1	Be2	H3
O1		1.4137	0.9536
Be2	1.4137		2.2069
H3	0.9536	2.2069

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

using model chemistry: MP2/6-31G**

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	-90.305532
Energy at 298.15K
HF Energy	-90.097150
Nuclear repulsion energy	17.569285

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4182	3917	241.24
2	Σ	1343	1258	118.63
3	Π	196i	183i	173.36
3	Π	196i	183i	173.36

	O1	Be2	H3
O1		1.3893	0.9462
Be2	1.3893		2.3355
H3	0.9462	2.3355