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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	²A^'
1	2	yes	C*V	²Σ

	hartrees
Energy at 0K	-90.308132
Energy at 298.15K	-90.307938
HF Energy	-90.098146
Nuclear repulsion energy	17.447280

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4143	3855	125.15
2	A'	1293	1203	108.35
3	A'	344	320	205.06

Atom	x (Å)	y (Å)
O1	0.050	-0.380
Be2	0.050	1.028
H3	-0.603	-1.070

	O1	Be2	H3
O1		1.4076	0.9500
Be2	1.4076		2.1970
H3	0.9500	2.1970

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

using model chemistry: MP3/6-31+G**

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	-90.318194
Energy at 298.15K
HF Energy	-90.105251
Nuclear repulsion energy	17.566094

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4233	3939	221.57
2	Σ	1324	1232	184.93
3	Π	33i	31i	192.64
3	Π	33i	31i	192.64

	O1	Be2	H3
O1		1.3909	0.9439
Be2	1.3909		2.3348
H3	0.9439	2.3348