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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	-166.080356
Energy at 298.15K
HF Energy	-165.655785
Nuclear repulsion energy	48.490623

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4046	3836	70.56
2	A₁	742	703	18.52
3	A₁	644	611	119.76
4	A₁	298	282	21.92
5	A₂	211i	200i	0.00
6	B₁	345	327	84.15
7	B₂	4044	3834	109.63
8	B₂	1535	1455	322.39
9	B₂	522	494	298.56

Atom	y (Å)	z (Å)
Be1	0.000	0.023
O2	1.446	0.081
O3	-1.446	0.081
H4	2.008	-0.691
H5	-2.008	-0.691

	Be1	O2	O3	H4	H5
Be1		1.4469	1.4469	2.1317	2.1317
O2	1.4469		2.8915	0.9554	3.5395
O3	1.4469	2.8915		3.5395	0.9554
H4	2.1317	0.9554	3.5395		4.0169
H5	2.1317	3.5395	0.9554	4.0169

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

using model chemistry: MP3/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	-166.081088
Energy at 298.15K	-166.082661
HF Energy	-165.656115
Nuclear repulsion energy	48.471128

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4027	3818	44.53
2	A	736	698	9.04
3	A	642	608	75.90
4	A	303	287	29.51
5	A	242	230	108.74
6	B	4026	3816	125.56
7	B	1534	1454	317.94
8	B	613	581	320.55
9	B	302	286	99.73

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.037
O2	0.000	1.448	-0.060
O3	0.000	-1.448	-0.060
H4	0.526	1.959	0.555
H5	-0.526	-1.959	0.555

	Be1	O2	O3	H4	H5
Be1		1.4487	1.4487	2.1127	2.1127
O2	1.4487		2.8970	0.9567	3.5019
O3	1.4487	2.8970		3.5019	0.9567
H4	2.1127	0.9567	3.5019		4.0561
H5	2.1127	3.5019	0.9567	4.0561

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	123.795		Be1	O3	H5	123.795
O2	Be1	O3	175.425

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	121.529		Be1	O3	H5	121.529
O2	Be1	O3	178.184

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

using model chemistry: MP3/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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