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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	-90.548037
Energy at 298.15K	-90.547843
HF Energy	-90.453615
Nuclear repulsion energy	17.517664

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'	4018	3840	139.59	99.89	0.20	0.33
2	A'	1285	1229	99.32	4.73	0.69	0.82
3	A'	342	327	174.97	8.92	0.64	0.78

Atom	x (Å)	y (Å)
O1	0.048	-0.375
Be2	0.048	1.024
H3	-0.572	-1.095

	O1	Be2	H3
O1		1.3989	0.9505
Be2	1.3989		2.2081
H3	0.9505	2.2081

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

using model chemistry: B2PLYP=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	-90.547387
Energy at 298.15K
HF Energy	-90.452883
Nuclear repulsion energy	17.695015

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4107	3925	211.88
2	Σ	1336	1277	129.96
3	Π	216i	206i	149.80
3	Π	216i	206i	149.80

	O1	Be2	H3
O1		1.3766	0.9445
Be2	1.3766		2.3211
H3	0.9445	2.3211