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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	-166.128761
Energy at 298.15K
HF Energy	-165.684055
Nuclear repulsion energy	49.005586

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4022	3835	35.19
2	A₁	760	725	10.22
3	A₁	599	571	182.86
4	A₁	327	312	5.80
5	A₂	237i	226i	0.00
6	B₁	388	370	99.07
7	B₂	4020	3833	114.33
8	B₂	1564	1491	352.37
9	B₂	465	443	356.53

Atom	y (Å)	z (Å)
Be1	0.000	0.029
O2	1.425	0.073
O3	-1.425	0.073
H4	2.054	-0.641
H5	-2.054	-0.641

	Be1	O2	O3	H4	H5
Be1		1.4261	1.4261	2.1602	2.1602
O2	1.4261		2.8509	0.9507	3.5516
O3	1.4261	2.8509		3.5516	0.9507
H4	2.1602	0.9507	3.5516		4.1075
H5	2.1602	3.5516	0.9507	4.1075

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

using model chemistry: CCSD/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	-166.129728
Energy at 298.15K	-166.131357
HF Energy	-165.684674
Nuclear repulsion energy	48.991245

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4005	3818	19.42
2	A	756	721	4.45
3	A	594	567	105.67
4	A	345	329	49.56
5	A	257	245	143.39
6	B	4003	3817	118.97
7	B	1564	1491	347.63
8	B	581	554	387.78
9	B	332	316	117.52

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.035
O2	0.000	1.427	-0.051
O3	0.000	-1.427	-0.051
H4	0.531	2.011	0.481
H5	-0.531	-2.011	0.481

	Be1	O2	O3	H4	H5
Be1		1.4275	1.4275	2.1431	2.1431
O2	1.4275		2.8548	0.9518	3.5198
O3	1.4275	2.8548		3.5198	0.9518
H4	2.1431	0.9518	3.5198		4.1602
H5	2.1431	3.5198	0.9518	4.1602

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	129.611		Be1	O3	H5	129.611
O2	Be1	O3	176.492

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	127.358		Be1	O3	H5	127.358
O2	Be1	O3	178.677

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

using model chemistry: CCSD/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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