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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	-90.581630
Energy at 298.15K	-90.581454
HF Energy	-90.581630
Nuclear repulsion energy	17.468455

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	4065	3889	129.65	93.23	0.17	0.29
2	A'	1249	1195	135.79	3.15	0.63	0.77
3	A'	361	345	164.91	5.18	0.71	0.83

Atom	x (Å)	y (Å)
O1	0.047	-0.377
Be2	0.047	1.029
H3	-0.566	-1.100

	O1	Be2	H3
O1		1.4055	0.9481
Be2	1.4055		2.2155
H3	0.9481	2.2155

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

using model chemistry: wB97X-D/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	-90.580870
Energy at 298.15K
HF Energy	-90.580870
Nuclear repulsion energy	17.627530

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4146	3966	195.12
2	Σ	1290	1234	176.63
3	Π	240i	229i	141.75
3	Π	240i	229i	141.75

Number	Element	Mulliken
1	O	-0.325
2	Be	0.213
3	H	0.111

	x	y	z	Total
	-0.998	-0.567	0.000	1.148
CHELPG
AIM
ESP

	x	y	z
x	5.608	0.046	0.000
y	0.046	4.522	0.000
z	0.000	0.000	5.380

<r²>	14.397
(<r²>)^1/2	3.794