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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	-90.468847
Energy at 298.15K	-90.468700
HF Energy	-90.468847
Nuclear repulsion energy	17.167076

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'	3866	3842	95.25	141.51	0.19	0.33
2	A'	1190	1183	102.08	6.97	0.42	0.59
3	A'	394	391	155.39	5.60	0.71	0.83

Atom	x (Å)	y (Å)
O1	0.053	-0.389
Be2	0.053	1.043
H3	-0.638	-1.061

	O1	Be2	H3
O1		1.4324	0.9644
Be2	1.4324		2.2155
H3	0.9644	2.2155

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

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	-90.467375
Energy at 298.15K
HF Energy	-90.467375
Nuclear repulsion energy	17.362549

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3973	3948	159.84
2	Σ	1254	1247	149.74
3	Π	316i	314i	127.62
3	Π	316i	314i	127.62

Number	Element	Mulliken
1	O	0.034
2	Be	-0.122
3	H	0.088

	x	y	z	Total
	-1.051	-0.396	0.000	1.123
CHELPG
AIM
ESP

	x	y	z
x	5.515	0.092	0.000
y	0.092	4.956	0.000
z	0.000	0.000	5.235

<r²>	14.678
(<r²>)^1/2	3.831