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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	C2	¹A
1	3	no	D*H	¹Σ_g

	hartrees
Energy at 0K	-165.009118
Energy at 298.15K
HF Energy	-164.743480
Nuclear repulsion energy	48.678947

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3829	3662	20.19
2	A₁	824	788	26.44
3	A₁	499	477	265.83
4	A₁	264	253	2.75
5	A₂	179i	172i	0.00
6	B₁	300	287	135.91
7	B₂	3828	3661	129.60
8	B₂	1714	1640	288.53
9	B₂	322	308	389.97

Atom	y (Å)	z (Å)
Be1	0.000	0.048
O2	1.426	0.058
O3	-1.426	0.058
H4	2.173	-0.559
H5	-2.173	-0.559

	Be1	O2	O3	H4	H5
Be1		1.4260	1.4260	2.2565	2.2565
O2	1.4260		2.8519	0.9691	3.6516
O3	1.4260	2.8519		3.6516	0.9691
H4	2.2565	0.9691	3.6516		4.3463
H5	2.2565	3.6516	0.9691	4.3463

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

using model chemistry: CCD/3-21G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

Conformer 3 (D*H)

	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	-165.009379
Energy at 298.15K	-165.010648
HF Energy	-164.743236
Nuclear repulsion energy	48.598393

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3803	3637	15.00
2	A	819	783	20.99
3	A	501	479	219.53
4	A	261	250	12.85
5	A	234	223	73.66
6	B	3802	3637	113.19
7	B	1705	1631	280.91
8	B	438	419	464.13
9	B	267	255	148.48

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.062
O2	0.000	1.430	-0.049
O3	0.000	-1.430	-0.049
H4	0.366	2.129	0.517
H5	-0.366	-2.129	0.517

	Be1	O2	O3	H4	H5
Be1		1.4299	1.4299	2.2368	2.2368
O2	1.4299		2.8598	0.9711	3.6225
O3	1.4299	2.8598		3.6225	0.9711
H4	2.2368	0.9711	3.6225		4.3212
H5	2.2368	3.6225	0.9711	4.3212

	hartrees
Energy at 0K	-165.006647
Energy at 298.15K
HF Energy	-164.744126
Nuclear repulsion energy	49.180592

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3954	3782	0.00
2	Σ_g	847	811	0.00
3	Σ_u	3952	3780	322.61
4	Σ_u	1779	1701	390.96
5	Π_g	265i	253i	0.00
5	Π_g	265i	253i	0.00
6	Π_u	287	274	23.34
6	Π_u	287	274	23.34
7	Π_u	330i	316i	551.93
7	Π_u	330i	316i	551.93

	Be1	O2	O3	H4	H5
Be1		1.4031	1.4031	2.3629	2.3629
O2	1.4031		2.8061	0.9598	3.7659
O3	1.4031	2.8061		3.7659	0.9598
H4	2.3629	0.9598	3.7659		4.7257
H5	2.3629	3.7659	0.9598	4.7257

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	140.064		Be1	O3	H5	140.064
O2	Be1	O3	179.241

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	136.535		Be1	O3	H5	136.535
O2	Be1	O3	178.928

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	180.000		Be1	O3	H5	180.000
O2	Be1	O3	180.000

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

using model chemistry: CCD/3-21G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

Conformer 3 (D*H)

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