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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	-90.419257
Energy at 298.15K	-90.419083
HF Energy	-90.138554
Nuclear repulsion energy	17.439771

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4038	3886	129.14
2	A'	1263	1216	122.57
3	A'	362	348	169.68

Atom	x (Å)	y (Å)
O1	0.049	-0.379
Be2	0.049	1.029
H3	-0.583	-1.088

	O1	Be2	H3
O1		1.4082	0.9499
Be2	1.4082		2.2100
H3	0.9499	2.2100

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

using model chemistry: QCISD/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	-90.418475
Energy at 298.15K
HF Energy	-90.137872
Nuclear repulsion energy	17.626034

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4130	3975	201.37
2	Σ	1317	1268	163.35
3	Π	228i	219i	149.53
3	Π	228i	219i	149.53

	O1	Be2	H3
O1		1.3843	0.9440
Be2	1.3843		2.3283
H3	0.9440	2.3283