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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	-90.290800
Energy at 298.15K	-90.290568
HF Energy	-90.090306
Nuclear repulsion energy	17.394621

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4008	3711	129.75
2	A'	1287	1192	102.14
3	A'	314	291	216.03

Atom	x (Å)	y (Å)
O1	0.051	-0.380
Be2	0.051	1.030
H3	-0.607	-1.076

	O1	Be2	H3
O1		1.4098	0.9569
Be2	1.4098		2.2056
H3	0.9569	2.2056

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

using model chemistry: CISD/6-31G*

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	-90.290383
Energy at 298.15K
HF Energy	-90.089694
Nuclear repulsion energy	17.607574

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4136	3829	212.96
2	Σ	1361	1260	132.33
3	Π	128i	118i	183.78
3	Π	128i	118i	183.78

	O1	Be2	H3
O1		1.3838	0.9486
Be2	1.3838		2.3324
H3	0.9486	2.3324