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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	-166.378812
Energy at 298.15K
HF Energy	-166.239030
Nuclear repulsion energy	48.602769

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3964	3799	68.05
2	A₁	738	708	13.45
3	A₁	621	595	121.67
4	A₁	295	283	13.12
5	A₂	211i	202i	0.00
6	B₁	337	323	63.49
7	B₂	3961	3797	139.14
8	B₂	1536	1472	291.68
9	B₂	500	480	290.16

Atom	y (Å)	z (Å)
Be1	0.000	0.017
O2	1.439	0.080
O3	-1.439	0.080
H4	2.031	-0.674
H5	-2.031	-0.674

	Be1	O2	O3	H4	H5
Be1		1.4404	1.4404	2.1452	2.1452
O2	1.4404		2.8779	0.9585	3.5510
O3	1.4404	2.8779		3.5510	0.9585
H4	2.1452	0.9585	3.5510		4.0622
H5	2.1452	3.5510	0.9585	4.0622

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

using model chemistry: B2PLYP=FULL/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	-166.379506
Energy at 298.15K	-166.381044
HF Energy	-166.239506
Nuclear repulsion energy	48.571076

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3942	3779	45.04
2	A	733	702	7.48
3	A	620	595	77.02
4	A	299	286	13.09
5	A	244	234	104.10
6	B	3941	3777	147.69
7	B	1532	1469	285.62
8	B	592	567	309.24
9	B	297	285	85.68

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.034
O2	0.000	1.442	-0.061
O3	0.000	-1.442	-0.061
H4	0.508	1.978	0.553
H5	-0.508	-1.978	0.553

	Be1	O2	O3	H4	H5
Be1		1.4426	1.4426	2.1248	2.1248
O2	1.4426		2.8846	0.9599	3.5119
O3	1.4426	2.8846		3.5119	0.9599
H4	2.1248	0.9599	3.5119		4.0843
H5	2.1248	3.5119	0.9599	4.0843

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	125.625		Be1	O3	H5	125.625
O2	Be1	O3	174.940

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	123.096		Be1	O3	H5	123.096
O2	Be1	O3	177.855

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

using model chemistry: B2PLYP=FULL/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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