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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	-166.538903
Energy at 298.15K
HF Energy	-166.538903
Nuclear repulsion energy	49.096310

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4042	3877	56.01
2	A₁	754	723	7.77
3	A₁	586	562	159.56
4	A₁	307	295	12.52
5	A₂	183i	175i	0.00
6	B₁	346	332	71.45
7	B₂	4040	3875	158.62
8	B₂	1552	1488	367.97
9	B₂	482	462	279.19

Atom	y (Å)	z (Å)
Be1	0.000	0.010
O2	1.422	0.075
O3	-1.422	0.075
H4	2.069	-0.620
H5	-2.069	-0.620

	Be1	O2	O3	H4	H5
Be1		1.4230	1.4230	2.1625	2.1625
O2	1.4230		2.8431	0.9492	3.5587
O3	1.4230	2.8431		3.5587	0.9492
H4	2.1625	0.9492	3.5587		4.1374
H5	2.1625	3.5587	0.9492	4.1374

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

using model chemistry: mPW1PW91/cc-pVTZ

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	-166.539477
Energy at 298.15K	-166.540972
HF Energy	-166.539477
Nuclear repulsion energy	49.075178

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4026	3862	33.08
2	A	749	719	3.38
3	A	580	557	100.15
4	A	314	301	30.27
5	A	208	199	100.12
6	B	4024	3860	167.75
7	B	1550	1487	360.18
8	B	561	538	326.92
9	B	314	301	77.62

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.015
O2	0.000	1.424	-0.057
O3	0.000	-1.424	-0.057
H4	0.498	2.027	0.483
H5	-0.498	-2.027	0.483

	Be1	O2	O3	H4	H5
Be1		1.4246	1.4246	2.1461	2.1461
O2	1.4246		2.8480	0.9502	3.5283
O3	1.4246	2.8480		3.5283	0.9502
H4	2.1461	0.9502	3.5283		4.1747
H5	2.1461	3.5283	0.9502	4.1747

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	130.384		Be1	O3	H5	130.384
O2	Be1	O3	174.801

Number	Element	Mulliken
1	Be	0.245
2	O	-0.318
3	O	-0.318
4	H	0.195
5	H	0.195

	x	y	z	Total
	0.000	0.000	-2.343	2.343
CHELPG
AIM
ESP

<r²>	51.326
(<r²>)^1/2	7.164

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

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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