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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	-90.416362
Energy at 298.15K	-90.416172
HF Energy	-90.138649
Nuclear repulsion energy	17.475383

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4068	3893	139.67
2	A'	1275	1220	132.58
3	A'	346	331	173.38

Atom	x (Å)	y (Å)
O1	0.047	-0.377
Be2	0.047	1.028
H3	-0.567	-1.099

	O1	Be2	H3
O1		1.4048	0.9482
Be2	1.4048		2.2139
H3	0.9482	2.2139

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

using model chemistry: CCD/aug-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	-90.415706
Energy at 298.15K
HF Energy	-90.137950
Nuclear repulsion energy	17.651677

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4153	3974	209.96
2	Σ	1326	1269	172.61
3	Π	212i	203i	153.01
3	Π	212i	203i	153.01

	O1	Be2	H3
O1		1.3822	0.9428
Be2	1.3822		2.3250
H3	0.9428	2.3250