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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	-90.490179
Energy at 298.15K
HF Energy	-90.418790
Nuclear repulsion energy	17.335164

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'	3992	3825	147.95	88.74	0.25	0.40
2	A'	1258	1205	78.82	8.56	0.35	0.52
3	A'	334	320	174.34	12.32	0.59	0.74

Atom	x (Å)	y (Å)
O1	0.050	-0.382
Be2	0.050	1.034
H3	-0.604	-1.080

	O1	Be2	H3
O1		1.4166	0.9567
Be2	1.4166		2.2136
H3	0.9567	2.2136

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

using model chemistry: B2PLYP=FULLultrafine/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	-90.489458
Energy at 298.15K
HF Energy	-90.418135
Nuclear repulsion energy	17.506099

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	Σ	4100	3928	237.96	113.98	0.30	0.46
2	Σ	1318	1263	101.04	7.45	0.34	0.51
3	Π	214i	205i	153.50	2.27	0.75	0.86
3	Π	214i	205i	153.50	2.27	0.75	0.86

Number	Element	Mulliken
1	O	-0.182
2	Be	0.023
3	H	0.159

	x	y	z	Total
	-1.123	-0.806	0.000	1.382
CHELPG
AIM
ESP

	x	y	z
x	4.513	0.206	-0.001
y	0.206	3.792	-0.006
z	-0.001	-0.006	4.187

<r²>	14.397
(<r²>)^1/2	3.794