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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	-90.556500
Energy at 298.15K	-90.556364
HF Energy	-90.556500
Nuclear repulsion energy	17.310136

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4029	3861	121.12
2	A'	1222	1171	120.20
3	A'	402	385	165.48

Atom	x (Å)	y (Å)
O1	0.052	-0.385
Be2	0.052	1.037
H3	-0.619	-1.063

	O1	Be2	H3
O1		1.4222	0.9529
Be2	1.4222		2.2039
H3	0.9529	2.2039

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

using model chemistry: mPW1PW91/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	-90.555087
Energy at 298.15K
HF Energy	-90.555087
Nuclear repulsion energy	17.495228

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4131	3959	198.05
2	Σ	1282	1229	167.00
3	Π	316i	303i	140.66
3	Π	316i	303i	140.78

Number	Element	Mulliken
1	O	0.016
2	Be	-0.120
3	H	0.104

	x	y	z	Total
	-1.071	-0.385	0.000	1.138
CHELPG
AIM
ESP

	x	y	z
x	5.311	0.076	0.000
y	0.076	4.475	-0.000
z	0.000	-0.000	5.041

<r²>	14.449
(<r²>)^1/2	3.801