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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	-90.372047
Energy at 298.15K	-90.371730
HF Energy	-90.116613
Nuclear repulsion energy	17.551606

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4076	3861	170.64
2	A'	1305	1236	97.15
3	A'	243	230	235.14

Atom	x (Å)	y (Å)
O1	0.038	-0.367
Be2	0.038	1.027
H3	-0.460	-1.173

	O1	Be2	H3
O1		1.3938	0.9483
Be2	1.3938		2.2561
H3	0.9483	2.2561

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

using model chemistry: MP2=FULL/6-311G*

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	-90.371841
Energy at 298.15K
HF Energy	-90.116042
Nuclear repulsion energy	17.686209

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4132	3913	224.53
2	Σ	1341	1270	110.97
3	Π	149i	141i	214.34
3	Π	149i	141i	214.34

	O1	Be2	H3
O1		1.3774	0.9448
Be2	1.3774		2.3222
H3	0.9448	2.3222