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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	-166.145491
Energy at 298.15K
HF Energy	-165.705922
Nuclear repulsion energy	48.927701

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4129	3862	47.55
2	A₁	756	707	5.02
3	A₁	569	532	287.05
4	A₁	333	311	2.92
5	A₂	246i	230i	0.00
6	B₁	388	363	82.24
7	B₂	4127	3860	187.19
8	B₂	1596	1493	473.75
9	B₂	440	411	305.20

Atom	y (Å)	z (Å)
Be1	0.000	-0.001
O2	1.426	0.071
O3	-1.426	0.071
H4	2.129	-0.563
H5	-2.129	-0.563

	Be1	O2	O3	H4	H5
Be1		1.4279	1.4279	2.2021	2.2021
O2	1.4279		2.8521	0.9467	3.6113
O3	1.4279	2.8521		3.6113	0.9467
H4	2.2021	0.9467	3.6113		4.2583
H5	2.2021	3.6113	0.9467	4.2583

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

using model chemistry: MP3/TZVP

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	-166.146475
Energy at 298.15K	-166.148085
HF Energy	-165.706570
Nuclear repulsion energy	48.899043

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4112	3845	21.38
2	A	751	703	0.97
3	A	572	535	150.08
4	A	358	335	37.87
5	A	232	217	186.70
6	B	4110	3844	191.57
7	B	1595	1491	461.62
8	B	566	530	425.92
9	B	345	323	88.57

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.002
O2	0.000	1.429	-0.049
O3	0.000	-1.429	-0.049
H4	0.532	2.078	0.392
H5	-0.532	-2.078	0.392

	Be1	O2	O3	H4	H5
Be1		1.4299	1.4299	2.1811	2.1811
O2	1.4299		2.8583	0.9478	3.5749
O3	1.4299	2.8583		3.5749	0.9478
H4	2.1811	0.9478	3.5749		4.2908
H5	2.1811	3.5749	0.9478	4.2908

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	135.074		Be1	O3	H5	135.074
O2	Be1	O3	174.232

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	132.013		Be1	O3	H5	132.013
O2	Be1	O3	176.229

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

using model chemistry: MP3/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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