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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	-90.365764
Energy at 298.15K	-90.365602
HF Energy	-90.106234
Nuclear repulsion energy	17.479063

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4075	3861	141.53
2	A'	1287	1219	89.31
3	A'	374	354	179.36

Atom	x (Å)	y (Å)
O1	0.051	-0.380
Be2	0.051	1.026
H3	-0.606	-1.065

	O1	Be2	H3
O1		1.4052	0.9487
Be2	1.4052		2.1907
H3	0.9487	2.1907

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

using model chemistry: QCISD/6-31G(2df,p)

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	-90.364783
Energy at 298.15K
HF Energy	-90.105091
Nuclear repulsion energy	17.687590

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4176	3956	230.11
2	Σ	1348	1277	121.46
3	Π	249i	236i	154.94
3	Π	249i	236i	154.94

	O1	Be2	H3
O1		1.3789	0.9419
Be2	1.3789		2.3207
H3	0.9419	2.3207