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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	-90.503907
Energy at 298.15K	-90.503731
HF Energy	-90.422044
Nuclear repulsion energy	17.516726

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'	4038	3856	141.46	75.49	0.27	0.42
2	A'	1294	1236	86.45	8.84	0.20	0.34
3	A'	359	343	174.10	7.26	0.63	0.77

Atom	x (Å)	y (Å)
O1	0.049	-0.377
Be2	0.049	1.023
H3	-0.590	-1.080

	O1	Be2	H3
O1		1.3996	0.9502
Be2	1.3996		2.1979
H3	0.9502	2.1979

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

using model chemistry: B2PLYP/6-31G(2df,p)

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	-90.503071
Energy at 298.15K
HF Energy	-90.421223
Nuclear repulsion energy	17.705869

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4131	3945	221.74
2	Σ	1349	1288	114.38
3	Π	236i	226i	145.11
3	Π	236i	226i	145.11

Number	Element	Mulliken
1	O	-0.180
2	Be	-0.140
3	H	0.320

	x	y	z	Total
	-1.076	-0.787	0.000	1.333
CHELPG
AIM
ESP

	x	y	z
x	4.152	0.119	-0.000
y	0.119	3.449	-0.004
z	-0.000	-0.004	3.903

<r²>	13.939
(<r²>)^1/2	3.733