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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	C2	¹A

	hartrees
Energy at 0K	-166.480573
Energy at 298.15K
HF Energy	-166.480573
Nuclear repulsion energy	48.959614

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4094	3896	64.26
2	A₁	743	708	4.77
3	A₁	523	498	272.70
4	A₁	292	278	0.08
5	A₂	190i	181i	0.00
6	B₁	388	369	100.79
7	B₂	4091	3894	215.54
8	B₂	1541	1467	466.69
9	B₂	368	351	269.66

Atom	y (Å)	z (Å)
Be1	0.000	0.011
O2	1.423	0.067
O3	-1.423	0.067
H4	2.137	-0.560
H5	-2.137	-0.560

	Be1	O2	O3	H4	H5
Be1		1.4245	1.4245	2.2122	2.2122
O2	1.4245		2.8468	0.9503	3.6156
O3	1.4245	2.8468		3.6156	0.9503
H4	2.2122	0.9503	3.6156		4.2747
H5	2.2122	3.6156	0.9503	4.2747

All results from a given calculation for Be(OH)₂ (Beryllium hydroxide)

using model chemistry: mPW1PW91/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

	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	-166.481189
Energy at 298.15K	-166.482536
HF Energy	-166.481189
Nuclear repulsion energy	48.926517

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4076	3880	27.64
2	A	739	703	1.03
3	A	502	478	149.44
4	A	327	312	24.88
5	A	176	168	190.91
6	B	4074	3878	232.50
7	B	1538	1464	456.07
8	B	509	485	370.22
9	B	308	293	114.00

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.010
O2	0.000	1.426	-0.044
O3	0.000	-1.426	-0.044
H4	0.534	2.093	0.374
H5	-0.534	-2.093	0.374

	Be1	O2	O3	H4	H5
Be1		1.4266	1.4266	2.1941	2.1941
O2	1.4266		2.8524	0.9514	3.5841
O3	1.4266	2.8524		3.5841	0.9514
H4	2.1941	0.9514	3.5841		4.3203
H5	2.1941	3.5841	0.9514	4.3203

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	136.428		Be1	O3	H5	136.428
O2	Be1	O3	175.449

Number	Element	Mulliken
1	Be	1.024
2	O	-0.888
3	O	-0.888
4	H	0.376
5	H	0.376

	x	y	z	Total
	0.000	0.000	-2.464	2.464
CHELPG
AIM
ESP

<r²>	51.880
(<r²>)^1/2	7.203

All results from a given calculation for Be(OH)2 (Beryllium hydroxide)

using model chemistry: mPW1PW91/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

All results from a given calculation for Be(OH)₂ (Beryllium hydroxide)