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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	-90.432910
Energy at 298.15K	-90.432612
HF Energy	-90.136404
Nuclear repulsion energy	17.560539

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4093	3881	144.54
2	A'	1301	1234	109.38
3	A'	256	242	178.81

Atom	x (Å)	y (Å)
O1	0.046	-0.373
Be2	0.046	1.023
H3	-0.554	-1.105

	O1	Be2	H3
O1		1.3962	0.9460
Be2	1.3962		2.2107
H3	0.9460	2.2107

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

using model chemistry: CCSD=FULL/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	-90.432741
Energy at 298.15K
HF Energy	-90.135523
Nuclear repulsion energy	17.750560

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4187	3970	214.39
2	Σ	1354	1284	141.79
3	Π	79i	75i	156.72
3	Π	79i	75i	156.72

	O1	Be2	H3
O1		1.3731	0.9401
Be2	1.3731		2.3132
H3	0.9401	2.3132