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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	C2	¹A
1	3	no	D*H	¹Σ_g

	hartrees
Energy at 0K	-165.875555
Energy at 298.15K
HF Energy	-165.601780
Nuclear repulsion energy	48.990552

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4045	3843	10.49
2	A₁	775	737	5.95
3	A₁	390	371	133.52
4	A₁	231	220	428.10
5	A₂	102i	97i	0.00
6	B₁	381	362	55.63
7	B₂	4043	3841	354.77
8	B₂	1648	1566	411.18
9	B₂	167	159	98.06

Atom	y (Å)	z (Å)
Be1	0.000	-0.006
O2	1.414	0.031
O3	-1.414	0.031
H4	2.329	-0.235
H5	-2.329	-0.235

	Be1	O2	O3	H4	H5
Be1		1.4142	1.4142	2.3400	2.3400
O2	1.4142		2.8275	0.9529	3.7520
O3	1.4142	2.8275		3.7520	0.9529
H4	2.3400	0.9529	3.7520		4.6577
H5	2.3400	3.7520	0.9529	4.6577

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

using model chemistry: MP2=FULL/6-31G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

Conformer 3 (D*H)

	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	-165.875589
Energy at 298.15K	-165.876394
HF Energy	-165.601606
Nuclear repulsion energy	48.952564

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4038	3836	5.79
2	A	774	735	3.10
3	A	384	365	97.02
4	A	230	218	213.21
5	A	115	109	276.97
6	B	4036	3835	348.70
7	B	1645	1563	407.88
8	B	382	363	93.09
9	B	219	208	366.75

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	0.005
O2	0.000	1.416	-0.024
O3	0.000	-1.416	-0.024
H4	0.242	2.315	0.178
H5	-0.242	-2.315	0.178

	Be1	O2	O3	H4	H5
Be1		1.4158	1.4158	2.3344	2.3344
O2	1.4158		2.8311	0.9534	3.7442
O3	1.4158	2.8311		3.7442	0.9534
H4	2.3344	0.9534	3.7442		4.6561
H5	2.3344	3.7442	0.9534	4.6561

	hartrees
Energy at 0K	-165.875412
Energy at 298.15K
HF Energy	-165.602571
Nuclear repulsion energy	49.114749

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	4068	3865	0.00
2	Σ_g	780	741	0.00
3	Σ_u	4066	3863	407.41
4	Σ_u	1659	1577	438.13
5	Π_g	163i	155i	0.00
5	Π_g	163i	155i	0.00
6	Π_u	384	365	38.93
6	Π_u	384	365	38.93
7	Π_u	178i	169i	596.16
7	Π_u	178i	169i	596.16

	Be1	O2	O3	H4	H5
Be1		1.4088	1.4088	2.3599	2.3599
O2	1.4088		2.8176	0.9511	3.7687
O3	1.4088	2.8176		3.7687	0.9511
H4	2.3599	0.9511	3.7687		4.7198
H5	2.3599	3.7687	0.9511	4.7198

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	162.306		Be1	O3	H5	162.306
O2	Be1	O3	176.990

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	159.942		Be1	O3	H5	159.942
O2	Be1	O3	177.663

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	180.000		Be1	O3	H5	180.000
O2	Be1	O3	180.000

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

using model chemistry: MP2=FULL/6-31G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

Conformer 3 (D*H)

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