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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	-90.573260
Energy at 298.15K	-90.573062
HF Energy	-90.573260
Nuclear repulsion energy	17.444582

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'	4001	3844	109.71	89.68	0.28	0.43
2	A'	1279	1229	89.99	9.34	0.24	0.39
3	A'	341	328	187.42	9.66	0.58	0.73

Atom	x (Å)	y (Å)
O1	0.050	-0.379
Be2	0.050	1.026
H3	-0.606	-1.074

	O1	Be2	H3
O1		1.4050	0.9556
Be2	1.4050		2.1999
H3	0.9556	2.1999

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

using model chemistry: B3LYPultrafine/6-31G**

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	-90.572507
Energy at 298.15K
HF Energy	-90.572507
Nuclear repulsion energy	17.620311

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4109	3948	181.82
2	Σ	1343	1291	114.15
3	Π	213i	205i	152.16
3	Π	213i	205i	152.16

Number	Element	Mulliken
1	O	-0.413
2	Be	0.103
3	H	0.310

	x	y	z	Total
	-1.146	-0.787	0.000	1.390
CHELPG
AIM
ESP

	x	y	z
x	3.873	0.169	0.000
y	0.169	3.430	0.000
z	0.000	0.000	3.583

<r²>	13.931
(<r²>)^1/2	3.732