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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	-166.517873
Energy at 298.15K
HF Energy	-166.517873
Nuclear repulsion energy	48.492887

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3897	3789	63.27
2	A₁	731	710	18.39
3	A₁	621	604	110.42
4	A₁	280	272	13.84
5	A₂	210i	204i	0.00
6	B₁	328	319	61.95
7	B₂	3894	3787	117.12
8	B₂	1520	1478	282.56
9	B₂	506	492	283.06

Atom	y (Å)	z (Å)
Be1	0.000	0.019
O2	1.442	0.080
O3	-1.442	0.080
H4	2.033	-0.680
H5	-2.033	-0.680

	Be1	O2	O3	H4	H5
Be1		1.4429	1.4429	2.1496	2.1496
O2	1.4429		2.8833	0.9627	3.5565
O3	1.4429	2.8833		3.5565	0.9627
H4	2.1496	0.9627	3.5565		4.0655
H5	2.1496	3.5565	0.9627	4.0655

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

using model chemistry: TPSSh/cc-pVDZ

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	-166.518554
Energy at 298.15K	-166.520066
HF Energy	-166.518554
Nuclear repulsion energy	48.462367

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3876	3769	42.11
2	A	724	704	10.35
3	A	622	604	71.85
4	A	288	280	13.31
5	A	243	237	93.95
6	B	3875	3768	124.38
7	B	1516	1474	276.33
8	B	594	578	301.31
9	B	289	281	80.78

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.035
O2	0.000	1.445	-0.061
O3	0.000	-1.445	-0.061
H4	0.506	1.982	0.560
H5	-0.506	-1.982	0.560

	Be1	O2	O3	H4	H5
Be1		1.4450	1.4450	2.1299	2.1299
O2	1.4450		2.8895	0.9642	3.5188
O3	1.4450	2.8895		3.5188	0.9642
H4	2.1299	0.9642	3.5188		4.0903
H5	2.1299	3.5188	0.9642	4.0903

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	125.471		Be1	O3	H5	125.471
O2	Be1	O3	175.180

Number	Element	Mulliken
1	Be	0.077
2	O	-0.201
3	O	-0.201
4	H	0.162
5	H	0.162

	x	y	z	Total
	0.000	0.000	-2.456	2.456
CHELPG
AIM
ESP

<r²>	52.124
(<r²>)^1/2	7.220

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

using model chemistry: TPSSh/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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