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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	-166.073683
Energy at 298.15K
HF Energy	-165.649974
Nuclear repulsion energy	49.053120

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4131	4131	53.77
2	A₁	759	759	9.81
3	A₁	573	573	199.43
4	A₁	286	286	4.21
5	A₂	232i	232i	0.00
6	B₁	352	352	89.26
7	B₂	4129	4129	132.27
8	B₂	1579	1579	385.83
9	B₂	425	425	336.58

Atom	y (Å)	z (Å)
Be1	0.000	0.023
O2	1.424	0.075
O3	-1.424	0.075
H4	2.047	-0.642
H5	-2.047	-0.642

	Be1	O2	O3	H4	H5
Be1		1.4253	1.4253	2.1523	2.1523
O2	1.4253		2.8487	0.9495	3.5444
O3	1.4253	2.8487		3.5444	0.9495
H4	2.1523	0.9495	3.5444		4.0937
H5	2.1523	3.5444	0.9495	4.0937

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

using model chemistry: MP3=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	-166.074647
Energy at 298.15K	-166.076136
HF Energy	-165.650643
Nuclear repulsion energy	49.021302

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4109	4109	27.41
2	A	752	752	3.13
3	A	572	572	111.85
4	A	307	307	54.57
5	A	236	236	120.19
6	B	4108	4108	141.10
7	B	1576	1576	376.89
8	B	561	561	384.54
9	B	300	300	104.98

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.026
O2	0.000	1.427	-0.053
O3	0.000	-1.427	-0.053
H4	0.553	1.995	0.473
H5	-0.553	-1.995	0.473

	Be1	O2	O3	H4	H5
Be1		1.4276	1.4276	2.1294	2.1294
O2	1.4276		2.8546	0.9510	3.5063
O3	1.4276	2.8546		3.5063	0.9510
H4	2.1294	0.9510	3.5063		4.1406
H5	2.1294	3.5063	0.9510	4.1406

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	128.895		Be1	O3	H5	128.895
O2	Be1	O3	175.856

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	125.899		Be1	O3	H5	125.899
O2	Be1	O3	177.831

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

using model chemistry: MP3=FULL/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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