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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	-90.374537
Energy at 298.15K	-90.374307
HF Energy	-90.119693
Nuclear repulsion energy	17.290352

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	4067	3874	173.01	102.65	0.21	0.34
2	A'	1242	1183	138.55	5.79	0.72	0.84
3	A'	314	299	219.37	8.66	0.57	0.72

Atom	x (Å)	y (Å)
O1	0.041	-0.377
Be2	0.041	1.045
H3	-0.494	-1.164

	O1	Be2	H3
O1		1.4220	0.9513
Be2	1.4220		2.2725
H3	0.9513	2.2725

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

using model chemistry: MP2=FULL/TZVP

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	-90.374053
Energy at 298.15K
HF Energy	-90.119528
Nuclear repulsion energy	17.443642

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4132	3937	248.05
2	Σ	1281	1220	169.02
3	Π	239i	228i	181.84
3	Π	239i	228i	181.84

	O1	Be2	H3
O1		1.4023	0.9476
Be2	1.4023		2.3499
H3	0.9476	2.3499