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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	-90.307281
Energy at 298.15K	-90.306925
HF Energy	-90.090157
Nuclear repulsion energy	17.419447

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3982	3782	140.61
2	A'	1295	1230	98.55
3	A'	217	206	216.49

Atom	x (Å)	y (Å)
O1	0.046	-0.375
Be2	0.046	1.030
H3	-0.554	-1.122

	O1	Be2	H3
O1		1.4046	0.9587
Be2	1.4046		2.2342
H3	0.9587	2.2342

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

using model chemistry: CCSD=FULL/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	-90.307195
Energy at 298.15K	-90.306275
HF Energy	-90.089579
Nuclear repulsion energy	17.611138

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4087	3882	209.90
2	Σ	1360	1291	125.13
3	Π	72	68	180.12
3	Π	72	68	180.12

	O1	Be2	H3
O1		1.3816	0.9518
Be2	1.3816		2.3334
H3	0.9518	2.3334