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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	-90.556270
Energy at 298.15K	-90.555948
HF Energy	-90.556270
Nuclear repulsion energy	17.600781

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'	4078	4078	154.23	101.16	0.28	0.43
2	A'	1307	1307	104.97	10.70	0.59	0.74
3	A'	239	239	221.28	7.49	0.54	0.70

Atom	x (Å)	y (Å)
O1	0.036	-0.363
Be2	0.036	1.024
H3	-0.431	-1.190

	O1	Be2	H3
O1		1.3875	0.9491
Be2	1.3875		2.2624
H3	0.9491	2.2624

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

using model chemistry: M06-2X/6-311G*

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	-90.556007
Energy at 298.15K
HF Energy	-90.556007
Nuclear repulsion energy	17.695325

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4148	4148	194.25
2	Σ	1339	1339	116.93
3	Π	95i	95i	208.55
3	Π	95i	95i	208.41

Number	Element	Mulliken
1	O	-0.749
2	Be	0.306
3	H	0.444

	x	y	z	Total
	-0.967	-1.048	0.000	1.426
CHELPG
AIM
ESP

	x	y	z
x	4.316	0.135	0.000
y	0.135	3.887	0.000
z	0.000	0.000	4.174

<r²>	14.129
(<r²>)^1/2	3.759