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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	-166.368071
Energy at 298.15K
HF Energy	-166.230587
Nuclear repulsion energy	48.975336

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4026	4026	48.17
2	A₁	749	749	7.20
3	A₁	582	582	172.09
4	A₁	281	281	4.89
5	A₂	237i	237i	0.00
6	B₁	335	335	64.73
7	B₂	4024	4024	139.88
8	B₂	1561	1561	341.60
9	B₂	448	448	325.17

Atom	y (Å)	z (Å)
Be1	0.000	0.014
O2	1.425	0.078
O3	-1.425	0.078
H4	2.044	-0.649
H5	-2.044	-0.649

	Be1	O2	O3	H4	H5
Be1		1.4269	1.4269	2.1486	2.1486
O2	1.4269		2.8509	0.9544	3.5444
O3	1.4269	2.8509		3.5444	0.9544
H4	2.1486	0.9544	3.5444		4.0871
H5	2.1486	3.5444	0.9544	4.0871

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

using model chemistry: B2PLYP=FULL/6-31G**

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	-166.369090
Energy at 298.15K	-166.370568
HF Energy	-166.231413
Nuclear repulsion energy	48.943215

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4002	4002	26.31
2	A	743	743	2.74
3	A	581	581	93.54
4	A	294	294	44.10
5	A	241	241	111.40
6	B	4001	4001	142.69
7	B	1558	1558	332.43
8	B	571	571	360.93
9	B	291	291	89.73

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.024
O2	0.000	1.429	-0.055
O3	0.000	-1.429	-0.055
H4	0.552	1.986	0.491
H5	-0.552	-1.986	0.491

	Be1	O2	O3	H4	H5
Be1		1.4292	1.4292	2.1249	2.1249
O2	1.4292		2.8577	0.9559	3.5022
O3	1.4292	2.8577		3.5022	0.9559
H4	2.1249	0.9559	3.5022		4.1228
H5	2.1249	3.5022	0.9559	4.1228

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	127.809		Be1	O3	H5	127.809
O2	Be1	O3	174.890

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	124.777		Be1	O3	H5	124.777
O2	Be1	O3	177.515

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

using model chemistry: B2PLYP=FULL/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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