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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	-166.067239
Energy at 298.15K
HF Energy	-165.649651
Nuclear repulsion energy	48.869633

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4094	3839	50.13
2	A₁	752	705	10.61
3	A₁	593	556	187.14
4	A₁	286	268	6.95
5	A₂	235i	221i	0.00
6	B₁	347	325	87.21
7	B₂	4093	3837	127.85
8	B₂	1565	1467	374.32
9	B₂	451	423	336.72

Atom	y (Å)	z (Å)
Be1	0.000	0.023
O2	1.431	0.076
O3	-1.431	0.076
H4	2.042	-0.654
H5	-2.042	-0.654

	Be1	O2	O3	H4	H5
Be1		1.4316	1.4316	2.1510	2.1510
O2	1.4316		2.8613	0.9521	3.5483
O3	1.4316	2.8613		3.5483	0.9521
H4	2.1510	0.9521	3.5483		4.0834
H5	2.1510	3.5483	0.9521	4.0834

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

using model chemistry: CCD/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	-166.068265
Energy at 298.15K	-166.069771
HF Energy	-165.650321
Nuclear repulsion energy	48.843950

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4074	3819	26.05
2	A	746	700	3.53
3	A	588	552	103.71
4	A	305	286	58.26
5	A	238	223	116.09
6	B	4072	3818	135.88
7	B	1562	1465	365.90
8	B	578	542	381.79
9	B	298	280	102.35

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.028
O2	0.000	1.433	-0.053
O3	0.000	-1.433	-0.053
H4	0.558	1.990	0.483
H5	-0.558	-1.990	0.483

	Be1	O2	O3	H4	H5
Be1		1.4337	1.4337	2.1290	2.1290
O2	1.4337		2.8669	0.9535	3.5098
O3	1.4337	2.8669		3.5098	0.9535
H4	2.1290	0.9535	3.5098		4.1333
H5	2.1290	3.5098	0.9535	4.1333

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	127.795		Be1	O3	H5	127.795
O2	Be1	O3	175.740

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	124.993		Be1	O3	H5	124.993
O2	Be1	O3	177.986

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

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

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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