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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	-90.399049
Energy at 298.15K	-90.398812
HF Energy	-90.123319
Nuclear repulsion energy	17.428784

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	4031	3876
2	A'	1257	1208
3	A'	307	296

Atom	x (Å)	y (Å)
O1	0.053	-0.383
Be2	0.053	1.026
H3	-0.639	-1.038

	O1	Be2	H3
O1		1.4096	0.9527
Be2	1.4096		2.1773
H3	0.9527	2.1773

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

using model chemistry: MP4=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	-90.398581
Energy at 298.15K
HF Energy	-90.123073
Nuclear repulsion energy	17.651134

	O1	Be2	H3
O1		1.3806	0.9454
Be2	1.3806		2.3261
H3	0.9454	2.3261