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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	-166.070249
Energy at 298.15K
HF Energy	-165.649525
Nuclear repulsion energy	48.830155

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4074	3800	46.55
2	A₁	749	699	10.40
3	A₁	595	555	179.65
4	A₁	285	266	7.10
5	A₂	243i	226i	0.00
6	B₁	344	321	80.64
7	B₂	4073	3798	125.38
8	B₂	1559	1454	360.83
9	B₂	454	423	336.74

Atom	y (Å)	z (Å)
Be1	0.000	0.020
O2	1.432	0.077
O3	-1.432	0.077
H4	2.040	-0.657
H5	-2.040	-0.657

	Be1	O2	O3	H4	H5
Be1		1.4330	1.4330	2.1494	2.1494
O2	1.4330		2.8637	0.9531	3.5485
O3	1.4330	2.8637		3.5485	0.9531
H4	2.1494	0.9531	3.5485		4.0799
H5	2.1494	3.5485	0.9531	4.0799

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

using model chemistry: CCSD/6-31G**

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	-166.071366
Energy at 298.15K	-166.072881
HF Energy	-165.650174
Nuclear repulsion energy	48.799566

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4051	3778	24.30
2	A	743	692	3.46
3	A	592	552	97.45
4	A	303	283	60.46
5	A	245	229	111.32
6	B	4050	3777	130.30
7	B	1556	1451	351.55
8	B	583	543	376.01
9	B	297	277	99.36

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.027
O2	0.000	1.435	-0.054
O3	0.000	-1.435	-0.054
H4	0.563	1.985	0.486
H5	-0.563	-1.985	0.486

	Be1	O2	O3	H4	H5
Be1		1.4352	1.4352	2.1265	2.1265
O2	1.4352		2.8699	0.9546	3.5082
O3	1.4352	2.8699		3.5082	0.9546
H4	2.1265	0.9546	3.5082		4.1273
H5	2.1265	3.5082	0.9546	4.1273

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	127.379		Be1	O3	H5	127.379
O2	Be1	O3	175.466

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	124.463		Be1	O3	H5	124.463
O2	Be1	O3	177.836

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

using model chemistry: CCSD/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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