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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	-166.175929
Energy at 298.15K
HF Energy	-165.666296
Nuclear repulsion energy	49.081455

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4060	3846	56.80
2	A₁	756	716	9.98
3	A₁	595	563	146.29
4	A₁	292	277	11.17
5	A₂	235i	222i	0.00
6	B₁	340	322	62.69
7	B₂	4058	3844	153.03
8	B₂	1567	1485	320.68
9	B₂	479	454	302.03

Atom	y (Å)	z (Å)
Be1	0.000	0.005
O2	1.423	0.079
O3	-1.423	0.079
H4	2.043	-0.640
H5	-2.043	-0.640

	Be1	O2	O3	H4	H5
Be1		1.4249	1.4249	2.1427	2.1427
O2	1.4249		2.8460	0.9496	3.5401
O3	1.4249	2.8460		3.5401	0.9496
H4	2.1427	0.9496	3.5401		4.0866
H5	2.1427	3.5401	0.9496	4.0866

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

using model chemistry: QCISD/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	-166.176985
Energy at 298.15K	-166.178504
HF Energy	-165.667003
Nuclear repulsion energy	49.053638

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4041	3829	28.00
2	A	750	711	3.33
3	A	592	561	71.29
4	A	309	292	45.85
5	A	230	218	121.47
6	B	4040	3827	166.75
7	B	1566	1484	312.96
8	B	587	557	343.06
9	B	301	285	78.54

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.013
O2	0.000	1.426	-0.054
O3	0.000	-1.426	-0.054
H4	0.569	1.992	0.456
H5	-0.569	-1.992	0.456

	Be1	O2	O3	H4	H5
Be1		1.4268	1.4268	2.1241	2.1241
O2	1.4268		2.8523	0.9508	3.5025
O3	1.4268	2.8523		3.5025	0.9508
H4	2.1241	0.9508	3.5025		4.1433
H5	2.1241	3.5025	0.9508	4.1433

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	127.818		Be1	O3	H5	127.818
O2	Be1	O3	174.067

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	125.404		Be1	O3	H5	125.404
O2	Be1	O3	176.695

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

using model chemistry: QCISD/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)