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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	-166.324502
Energy at 298.15K
HF Energy	-166.324502
Nuclear repulsion energy	48.349834

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3832	3810	57.88
2	A₁	724	720	15.60
3	A₁	623	620	96.55
4	A₁	286	284	10.32
5	A₂	217i	216i	0.00
6	B₁	327	325	45.76
7	B₂	3829	3807	116.27
8	B₂	1508	1500	252.86
9	B₂	507	504	271.55

Atom	y (Å)	z (Å)
Be1	0.000	0.014
O2	1.445	0.083
O3	-1.445	0.083
H4	2.029	-0.689
H5	-2.029	-0.689

	Be1	O2	O3	H4	H5
Be1		1.4470	1.4470	2.1476	2.1476
O2	1.4470		2.8907	0.9679	3.5593
O3	1.4470	2.8907		3.5593	0.9679
H4	2.1476	0.9679	3.5593		4.0585
H5	2.1476	3.5593	0.9679	4.0585

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

using model chemistry: PBEPBEultrafine/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	-166.325260
Energy at 298.15K	-166.326785
HF Energy	-166.325260
Nuclear repulsion energy	48.317724

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3806	3784	38.54
2	A	718	714	8.38
3	A	623	619	60.30
4	A	290	289	5.86
5	A	252	250	92.66
6	B	3805	3783	119.84
7	B	1504	1496	246.01
8	B	597	593	279.17
9	B	288	287	71.05

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.032
O2	0.000	1.449	-0.063
O3	0.000	-1.449	-0.063
H4	0.518	1.972	0.568
H5	-0.518	-1.972	0.568

	Be1	O2	O3	H4	H5
Be1		1.4492	1.4492	2.1254	2.1254
O2	1.4492		2.8978	0.9696	3.5171
O3	1.4492	2.8978		3.5171	0.9696
H4	2.1254	0.9696	3.5171		4.0783
H5	2.1254	3.5171	0.9696	4.0783

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	124.383		Be1	O3	H5	124.383
O2	Be1	O3	174.556

Number	Element	Mulliken
1	Be	0.002
2	O	-0.155
3	O	-0.155
4	H	0.154
5	H	0.154

	x	y	z	Total
	0.000	0.000	-2.443	2.443
CHELPG
AIM
ESP

<r²>	52.363
(<r²>)^1/2	7.236

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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