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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	C2	¹A
1	3	no	D*H	¹Σ_g

	hartrees
Energy at 0K	-33.709707
Energy at 298.15K
HF Energy	-33.709707
Nuclear repulsion energy	25.330819

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4232	3823	78.50
2	A₁	754	681	7.03
3	A₁	659	595	206.51
4	A₁	313	283	21.96
5	A₂	215i	195i	0.00
6	B₁	381	345	140.79
7	B₂	4229	3821	139.36
8	B₂	1556	1405	411.70
9	B₂	531	480	368.05

Atom	y (Å)	z (Å)
Be1	0.000	0.032
O2	1.419	0.073
O3	-1.419	0.073
H4	2.023	-0.650
H5	-2.023	-0.650

	Be1	O2	O3	H4	H5
Be1		1.4192	1.4192	2.1349	2.1349
O2	1.4192		2.8373	0.9422	3.5167
O3	1.4192	2.8373		3.5167	0.9422
H4	2.1349	0.9422	3.5167		4.0460
H5	2.1349	3.5167	0.9422	4.0460

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

using model chemistry: HF/CEP-121G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

Conformer 3 (D*H)

	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	-33.710660
Energy at 298.15K	-33.712250
HF Energy	-33.710660
Nuclear repulsion energy	25.335396

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4220	3813	33.88
2	A	752	679	0.57
3	A	635	574	102.42
4	A	344	310	92.29
5	A	198	179	181.16
6	B	4218	3811	175.13
7	B	1558	1408	405.75
8	B	636	575	444.72
9	B	325	294	118.46

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.027
O2	0.000	1.420	-0.047
O3	0.000	-1.420	-0.047
H4	0.581	1.987	0.432
H5	-0.581	-1.987	0.432

	Be1	O2	O3	H4	H5
Be1		1.4198	1.4198	2.1204	2.1204
O2	1.4198		2.8394	0.9429	3.4889
O3	1.4198	2.8394		3.4889	0.9429
H4	2.1204	0.9429	3.4889		4.1404
H5	2.1204	3.4889	0.9429	4.1404

	hartrees
Energy at 0K	-33.701598
Energy at 298.15K
HF Energy	-33.701598
Nuclear repulsion energy	25.502814

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	4380	3957	0.00
2	Σ_g	789	713	0.00
3	Σ_u	4376	3953	493.90
4	Σ_u	1608	1453	595.25
5	Π_g	479i	433i	0.00
5	Π_g	479i	433i	0.00
6	Π_u	370	334	35.93
6	Π_u	370	334	35.93
7	Π_u	477i	431i	517.23
7	Π_u	477i	431i	517.23

	Be1	O2	O3	H4	H5
Be1		1.3918	1.3918	2.3254	2.3254
O2	1.3918		2.7837	0.9335	3.7172
O3	1.3918	2.7837		3.7172	0.9335
H4	2.3254	0.9335	3.7172		4.6508
H5	2.3254	3.7172	0.9335	4.6508

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	128.253		Be1	O3	H5	128.253
O2	Be1	O3	176.705

Number	Element	Mulliken
1	Be	0.554
2	O	-0.731
3	O	-0.731
4	H	0.454
5	H	0.454

	x	y	z	Total
	0.000	0.000	-2.863	2.863
CHELPG
AIM
ESP

<r²>	42.882
(<r²>)^1/2	6.548

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

using model chemistry: HF/CEP-121G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

Conformer 3 (D*H)

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