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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	-166.090632
Energy at 298.15K
HF Energy	-165.684623
Nuclear repulsion energy	49.206747

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4130	3821	46.82
2	A₁	771	714	10.29
3	A₁	593	549	211.39
4	A₁	328	304	4.72
5	A₂	227i	210i	0.00
6	B₁	395	365	118.44
7	B₂	4126	3818	133.18
8	B₂	1585	1466	381.16
9	B₂	461	427	356.21

Atom	y (Å)	z (Å)
Be1	0.000	0.034
O2	1.420	0.070
O3	-1.420	0.070
H4	2.061	-0.624
H5	-2.061	-0.624

	Be1	O2	O3	H4	H5
Be1		1.4204	1.4204	2.1631	2.1631
O2	1.4204		2.8398	0.9444	3.5490
O3	1.4204	2.8398		3.5490	0.9444
H4	2.1631	0.9444	3.5490		4.1212
H5	2.1631	3.5490	0.9444	4.1212

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

using model chemistry: CISD/6-311G*

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	-166.091466
Energy at 298.15K	-166.093076
HF Energy	-165.685270
Nuclear repulsion energy	49.194499

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4116	3808	25.37
2	A	767	710	4.44
3	A	587	543	127.96
4	A	349	323	49.53
5	A	239	221	152.97
6	B	4112	3805	144.26
7	B	1586	1467	377.32
8	B	574	531	406.81
9	B	336	310	122.76

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.035
O2	0.000	1.422	-0.049
O3	0.000	-1.422	-0.049
H4	0.514	2.025	0.465
H5	-0.514	-2.025	0.465

	Be1	O2	O3	H4	H5
Be1		1.4216	1.4216	2.1482	2.1482
O2	1.4216		2.8430	0.9453	3.5224
O3	1.4216	2.8430		3.5224	0.9453
H4	2.1482	0.9453	3.5224		4.1782
H5	2.1482	3.5224	0.9453	4.1782

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	131.273		Be1	O3	H5	131.273
O2	Be1	O3	177.108

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	129.247		Be1	O3	H5	129.247
O2	Be1	O3	178.818

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

using model chemistry: CISD/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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