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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	-166.007561
Energy at 298.15K
HF Energy	-165.634566
Nuclear repulsion energy	48.918913

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4046	3738	62.72
2	A₁	758	700	9.80
3	A₁	579	535	217.26
4	A₁	285	263	4.80
5	A₂	233i	215i	0.00
6	B₁	353	326	95.77
7	B₂	4042	3733	148.48
8	B₂	1577	1457	391.44
9	B₂	433	400	355.44

Atom	y (Å)	z (Å)
Be1	0.000	0.024
O2	1.427	0.075
O3	-1.427	0.075
H4	2.052	-0.647
H5	-2.052	-0.647

	Be1	O2	O3	H4	H5
Be1		1.4283	1.4283	2.1586	2.1586
O2	1.4283		2.8548	0.9545	3.5532
O3	1.4283	2.8548		3.5532	0.9545
H4	2.1586	0.9545	3.5532		4.1035
H5	2.1586	3.5532	0.9545	4.1035

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

using model chemistry: CID/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	-166.008586
Energy at 298.15K	-166.010062
HF Energy	-165.635378
Nuclear repulsion energy	48.891101

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4026	3719	30.51
2	A	751	694	2.93
3	A	576	532	113.81
4	A	309	286	61.94
5	A	227	209	140.67
6	B	4022	3715	162.96
7	B	1574	1454	383.43
8	B	573	529	417.45
9	B	298	275	109.88

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.028
O2	0.000	1.430	-0.051
O3	0.000	-1.430	-0.051
H4	0.572	1.998	0.463
H5	-0.572	-1.998	0.463

	Be1	O2	O3	H4	H5
Be1		1.4305	1.4305	2.1356	2.1356
O2	1.4305		2.8607	0.9558	3.5136
O3	1.4305	2.8607		3.5136	0.9558
H4	2.1356	0.9558	3.5136		4.1565
H5	2.1356	3.5136	0.9558	4.1565

	hartrees
Energy at 0K	-166.002784
Energy at 298.15K
HF Energy	-165.630465
Nuclear repulsion energy	49.557137

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	4234	3911	0.00
2	Σ_g	812	750	0.00
3	Σ_u	4227	3904	467.70
4	Σ_u	1686	1558	565.89
5	Π_g	332i	307i	0.00
5	Π_g	332i	307i	0.00
6	Π_u	360	332	24.46
6	Π_u	360	332	24.46
7	Π_u	335i	310i	413.37
7	Π_u	335i	310i	413.37

	Be1	O2	O3	H4	H5
Be1		1.3962	1.3962	2.3388	2.3388
O2	1.3962		2.7925	0.9426	3.7350
O3	1.3962	2.7925		3.7350	0.9426
H4	2.3388	0.9426	3.7350		4.6776
H5	2.3388	3.7350	0.9426	4.6776

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	128.797		Be1	O3	H5	128.797
O2	Be1	O3	175.884

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	125.835		Be1	O3	H5	125.835
O2	Be1	O3	178.190

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: CID/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)