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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	-166.256714
Energy at 298.15K
HF Energy	-165.719830
Nuclear repulsion energy	48.758679

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4010	3807	56.67
2	A₁	743	705	9.60
3	A₁	598	568	143.36
4	A₁	301	286	15.94
5	A₂	214i	203i	0.00
6	B₁	341	324	64.16
7	B₂	4007	3805	171.90
8	B₂	1531	1454	340.48
9	B₂	493	468	285.89

Atom	y (Å)	z (Å)
Be1	0.000	0.001
O2	1.433	0.080
O3	-1.433	0.080
H4	2.059	-0.639
H5	-2.059	-0.639

	Be1	O2	O3	H4	H5
Be1		1.4356	1.4356	2.1558	2.1558
O2	1.4356		2.8668	0.9528	3.5652
O3	1.4356	2.8668		3.5652	0.9528
H4	2.1558	0.9528	3.5652		4.1170
H5	2.1558	3.5652	0.9528	4.1170

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

using model chemistry: MP2/cc-pVTZ

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	-166.257443
Energy at 298.15K	-166.258966
HF Energy	-165.720321
Nuclear repulsion energy	48.738013

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3994	3792	33.12
2	A	738	700	4.46
3	A	597	567	85.78
4	A	310	295	27.16
5	A	224	213	108.76
6	B	3992	3790	181.91
7	B	1530	1453	332.90
8	B	580	551	323.17
9	B	308	292	78.91

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.011
O2	0.000	1.436	-0.059
O3	0.000	-1.436	-0.059
H4	0.523	2.010	0.495
H5	-0.523	-2.010	0.495

	Be1	O2	O3	H4	H5
Be1		1.4371	1.4371	2.1376	2.1376
O2	1.4371		2.8727	0.9539	3.5295
O3	1.4371	2.8727		3.5295	0.9539
H4	2.1376	0.9539	3.5295		4.1538
H5	2.1376	3.5295	0.9539	4.1538

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	127.859		Be1	O3	H5	127.859
O2	Be1	O3	173.717

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	125.551		Be1	O3	H5	125.551
O2	Be1	O3	176.159

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

using model chemistry: MP2/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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