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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	-90.302422
Energy at 298.15K	-90.302025
HF Energy	-90.090274
Nuclear repulsion energy	17.476541

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4041	3792	148.75
2	A'	1313	1232	110.83
3	A'	188	177	220.30

Atom	x (Å)	y (Å)
O1	0.050	-0.379
Be2	0.050	1.027
H3	-0.604	-1.078

	O1	Be2	H3
O1		1.4057	0.9577
Be2	1.4057		2.2041
H3	0.9577	2.2041

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

using model chemistry: MP3=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	-90.302395
Energy at 298.15K	-90.301573
HF Energy	-90.089713
Nuclear repulsion energy	17.653186

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4137	3882	211.94
2	Σ	1373	1288	137.19
3	Π	99	93	184.11
3	Π	99	93	184.11

	O1	Be2	H3
O1		1.3787	0.9490
Be2	1.3787		2.3276
H3	0.9490	2.3276