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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	-166.089272
Energy at 298.15K
HF Energy	-165.655295
Nuclear repulsion energy	48.336181

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3988	3826	60.49
2	A₁	733	703	20.21
3	A₁	644	618	106.47
4	A₁	297	285	20.00
5	A₂	224i	215i	0.00
6	B₁	339	325	68.48
7	B₂	3985	3824	113.13
8	B₂	1515	1454	289.24
9	B₂	523	502	297.39

Atom	y (Å)	z (Å)
Be1	0.000	0.016
O2	1.450	0.083
O3	-1.450	0.083
H4	2.010	-0.695
H5	-2.010	-0.695

	Be1	O2	O3	H4	H5
Be1		1.4519	1.4519	2.1321	2.1321
O2	1.4519		2.9007	0.9588	3.5469
O3	1.4519	2.9007		3.5469	0.9588
H4	2.1321	0.9588	3.5469		4.0202
H5	2.1321	3.5469	0.9588	4.0202

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

using model chemistry: QCISD/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	-166.090136
Energy at 298.15K	-166.091715
HF Energy	-165.655592
Nuclear repulsion energy	48.309874

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3966	3805	38.56
2	A	726	697	10.10
3	A	643	617	65.03
4	A	301	289	17.94
5	A	254	244	113.89
6	B	3964	3803	123.16
7	B	1513	1451	283.95
8	B	617	592	310.28
9	B	298	286	91.58

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.033
O2	0.000	1.454	-0.061
O3	0.000	-1.454	-0.061
H4	0.535	1.955	0.558
H5	-0.535	-1.955	0.558

	Be1	O2	O3	H4	H5
Be1		1.4539	1.4539	2.1116	2.1116
O2	1.4539		2.9074	0.9603	3.5057
O3	1.4539	2.9074		3.5057	0.9603
H4	2.1116	0.9603	3.5057		4.0540
H5	2.1116	3.5057	0.9603	4.0540

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	123.054		Be1	O3	H5	123.054
O2	Be1	O3	174.673

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	120.632		Be1	O3	H5	120.632
O2	Be1	O3	177.789

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

using model chemistry: QCISD/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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