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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	-166.584892
Energy at 298.15K
HF Energy	-166.584892
Nuclear repulsion energy	48.813362

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3968	3968	44.21
2	A₁	735	735	8.72
3	A₁	596	596	157.13
4	A₁	291	291	11.54
5	A₂	194i	194i	0.00
6	B₁	338	338	53.06
7	B₂	3966	3966	148.97
8	B₂	1511	1511	381.97
9	B₂	494	494	273.09

Atom	y (Å)	z (Å)
Be1	0.000	-0.007
O2	1.430	0.079
O3	-1.430	0.079
H4	2.082	-0.617
H5	-2.082	-0.617

	Be1	O2	O3	H4	H5
Be1		1.4320	1.4320	2.1698	2.1698
O2	1.4320		2.8590	0.9541	3.5799
O3	1.4320	2.8590		3.5799	0.9541
H4	2.1698	0.9541	3.5799		4.1641
H5	2.1698	3.5799	0.9541	4.1641

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

using model chemistry: TPSSh/Def2TZVPP

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	-166.585596
Energy at 298.15K	-166.587055
HF Energy	-166.585596
Nuclear repulsion energy	48.800640

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3952	3952	21.53
2	A	731	731	2.87
3	A	585	585	81.76
4	A	307	307	34.63
5	A	200	200	118.86
6	B	3950	3950	158.65
7	B	1513	1513	373.75
8	B	580	580	328.89
9	B	302	302	67.54

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	0.001
O2	0.000	1.432	-0.055
O3	0.000	-1.432	-0.055
H4	0.553	2.037	0.435
H5	-0.553	-2.037	0.435

	Be1	O2	O3	H4	H5
Be1		1.4331	1.4331	2.1552	2.1552
O2	1.4331		2.8640	0.9550	3.5470
O3	1.4331	2.8640		3.5470	0.9550
H4	2.1552	0.9550	3.5470		4.2217
H5	2.1552	3.5470	0.9550	4.2217

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	129.739		Be1	O3	H5	129.739
O2	Be1	O3	173.169

Number	Element	Mulliken
1	Be	0.315
2	O	-0.322
3	O	-0.322
4	H	0.164
5	H	0.164

	x	y	z	Total
	0.000	0.000	-2.348	2.348
CHELPG
AIM
ESP

<r²>	51.867
(<r²>)^1/2	7.202

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

using model chemistry: TPSSh/Def2TZVPP

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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