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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	-90.145279
Energy at 298.15K	-90.145122
HF Energy	-90.145279
Nuclear repulsion energy	17.691421

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'	4308	3914	173.48	71.54	0.17	0.29
2	A'	1318	1197	155.27	1.45	0.74	0.85
3	A'	376	341	189.15	5.30	0.72	0.84

Atom	x (Å)	y (Å)
O1	0.045	-0.372
Be2	0.045	1.018
H3	-0.539	-1.097

	O1	Be2	H3
O1		1.3900	0.9316
Be2	1.3900		2.1947
H3	0.9316	2.1947

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

using model chemistry: HF/aug-cc-pVQZ

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	-90.144544
Energy at 298.15K
HF Energy	-90.144544
Nuclear repulsion energy	17.860982

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4391	3989	254.64
2	Σ	1364	1239	195.23
3	Π	260i	237i	167.20
3	Π	260i	237i	167.20

Number	Element	Mulliken
1	O	-0.828
2	Be	0.518
3	H	0.310

	x	y	z	Total
	-1.042	-0.575	0.000	1.190
CHELPG
AIM
ESP

	x	y	z
x	5.216	0.049	0.000
y	0.049	3.860	0.000
z	0.000	0.000	5.007

<r²>	14.148
(<r²>)^1/2	3.761