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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	-90.590848
Energy at 298.15K	-90.590702
HF Energy	-90.590848
Nuclear repulsion energy	17.296803

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'	3976	3858	116.09	119.92	0.19	0.31
2	A'	1224	1188	118.17	4.43	0.48	0.65
3	A'	392	380	166.74	5.28	0.71	0.83

Atom	x (Å)	y (Å)
O1	0.050	-0.384
Be2	0.050	1.038
H3	-0.604	-1.081

	O1	Be2	H3
O1		1.4213	0.9561
Be2	1.4213		2.2174
H3	0.9561	2.2174

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

using model chemistry: B3LYPultrafine/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	-90.589581
Energy at 298.15K
HF Energy	-90.589581
Nuclear repulsion energy	17.471800

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4073	3953	188.59
2	Σ	1280	1242	162.63
3	Π	312i	303i	137.66
3	Π	312i	303i	137.66

Number	Element	Mulliken
1	O	0.014
2	Be	-0.074
3	H	0.060

	x	y	z	Total
	-1.042	-0.391	0.000	1.113
CHELPG
AIM
ESP

	x	y	z
x	5.319	0.092	0.000
y	0.092	4.626	0.000
z	0.000	0.000	5.073

<r²>	14.517
(<r²>)^1/2	3.810