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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	-166.356904
Energy at 298.15K
HF Energy	-166.356904
Nuclear repulsion energy	49.251313

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4049	3878	59.67
2	A₁	762	730	8.46
3	A₁	588	563	145.86
4	A₁	305	292	7.23
5	A₂	223i	214i	0.00
6	B₁	352	337	61.43
7	B₂	4046	3875	158.65
8	B₂	1577	1510	325.42
9	B₂	473	453	288.67

Atom	y (Å)	z (Å)
Be1	0.000	0.011
O2	1.416	0.076
O3	-1.416	0.076
H4	2.049	-0.632
H5	-2.049	-0.632

	Be1	O2	O3	H4	H5
Be1		1.4178	1.4178	2.1476	2.1476
O2	1.4178		2.8327	0.9498	3.5369
O3	1.4178	2.8327		3.5369	0.9498
H4	2.1476	0.9498	3.5369		4.0976
H5	2.1476	3.5369	0.9498	4.0976

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

using model chemistry: HSEh1PBE/6-31G(2df,p)

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	-166.357780
Energy at 298.15K	-166.359309
HF Energy	-166.357780
Nuclear repulsion energy	49.233038

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4032	3862	30.01
2	A	758	726	2.80
3	A	583	559	75.94
4	A	320	306	37.72
5	A	222	213	112.67
6	B	4031	3860	172.24
7	B	1576	1510	317.36
8	B	577	553	330.85
9	B	315	301	73.88

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.015
O2	0.000	1.419	-0.053
O3	0.000	-1.419	-0.053
H4	0.555	2.001	0.455
H5	-0.555	-2.001	0.455

	Be1	O2	O3	H4	H5
Be1		1.4194	1.4194	2.1289	2.1289
O2	1.4194		2.8377	0.9510	3.5014
O3	1.4194	2.8377		3.5014	0.9510
H4	2.1289	0.9510	3.5014		4.1526
H5	2.1289	3.5014	0.9510	4.1526

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	129.134		Be1	O3	H5	129.134
O2	Be1	O3	174.767

Number	Element	Mulliken
1	Be	-0.117
2	O	-0.257
3	O	-0.257
4	H	0.315
5	H	0.315

	x	y	z	Total
	0.000	0.000	-2.354	2.354
CHELPG
AIM
ESP

<r²>	50.671
(<r²>)^1/2	7.118

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

using model chemistry: HSEh1PBE/6-31G(2df,p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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