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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	-90.608740
Energy at 298.15K	-90.608559
HF Energy	-90.608740
Nuclear repulsion energy	17.448748

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'	3961	3823	117.61	118.99	0.18	0.31
2	A'	1257	1213	115.19	5.54	0.54	0.70
3	A'	355	343	161.21	4.78	0.72	0.83

Atom	x (Å)	y (Å)
O1	0.048	-0.377
Be2	0.048	1.028
H3	-0.577	-1.097

	O1	Be2	H3
O1		1.4045	0.9542
Be2	1.4045		2.2152
H3	0.9542	2.2152

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

using model chemistry: TPSSh/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	-90.607951
Energy at 298.15K
HF Energy	-90.607951
Nuclear repulsion energy	17.626524

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4049	3908	177.49
2	Σ	1310	1265	155.23
3	Π	246i	237i	135.31
3	Π	246i	237i	135.30

Number	Element	Mulliken
1	O	-0.305
2	Be	0.193
3	H	0.112

	x	y	z	Total
	-0.995	-0.606	0.000	1.165
CHELPG
AIM
ESP

<r²>	14.359
(<r²>)^1/2	3.789

	O1	Be2	H3
O1		1.3819	0.9483
Be2	1.3819		2.3302
H3	0.9483	2.3302