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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	-90.615991
Energy at 298.15K	-90.615825
HF Energy	-90.615991
Nuclear repulsion energy	17.483386

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'	4009	3859	129.54	102.56	0.22	0.36
2	A'	1263	1216	116.28	4.41	0.68	0.81
3	A'	371	357	169.97	7.48	0.60	0.75

Atom	x (Å)	y (Å)
O1	0.047	-0.376
Be2	0.047	1.027
H3	-0.565	-1.103

	O1	Be2	H3
O1		1.4023	0.9508
Be2	1.4023		2.2160
H3	0.9508	2.2160

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

using model chemistry: B3LYP/Def2TZVPP

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	-90.615118
Energy at 298.15K
HF Energy	-90.615118
Nuclear repulsion energy	17.636325

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4098	3944	197.06
2	Σ	1307	1258	150.27
3	Π	269i	259i	138.55
3	Π	269i	259i	138.56

Number	Element	Mulliken
1	O	-0.232
2	Be	0.080
3	H	0.151

	x	y	z	Total
	-1.007	-0.663	0.000	1.205
CHELPG
AIM
ESP

	x	y	z
x	4.885	0.136	0.000
y	0.136	4.194	0.000
z	0.000	0.000	4.638

<r²>	14.310
(<r²>)^1/2	3.783