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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	-165.709085
Energy at 298.15K
HF Energy	-165.709085
Nuclear repulsion energy	49.187313

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3942	3894	72.56
2	A₁	759	750	4.92
3	A₁	517	511	163.86
4	A₁	312	308	0.45
5	A₂	199i	197i	0.00
6	B₁	373	368	73.15
7	B₂	3939	3890	199.08
8	B₂	1573	1554	328.72
9	B₂	386	382	297.55

Atom	y (Å)	z (Å)
Be1	0.000	0.031
O2	1.414	0.070
O3	-1.414	0.070
H4	2.081	-0.621
H5	-2.081	-0.621

	Be1	O2	O3	H4	H5
Be1		1.4144	1.4144	2.1804	2.1804
O2	1.4144		2.8276	0.9600	3.5623
O3	1.4144	2.8276		3.5623	0.9600
H4	2.1804	0.9600	3.5623		4.1618
H5	2.1804	3.5623	0.9600	4.1618

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

using model chemistry: LSDA/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	-165.709645
Energy at 298.15K	-165.711104
HF Energy	-165.709645
Nuclear repulsion energy	49.148700

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3920	3872	46.96
2	A	754	744	2.47
3	A	518	511	111.45
4	A	320	316	13.08
5	A	239	236	100.61
6	B	3918	3870	200.84
7	B	1568	1549	319.92
8	B	495	489	309.62
9	B	318	314	102.76

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.034
O2	0.000	1.417	-0.055
O3	0.000	-1.417	-0.055
H4	0.475	2.035	0.508
H5	-0.475	-2.035	0.508

	Be1	O2	O3	H4	H5
Be1		1.4169	1.4169	2.1585	2.1585
O2	1.4169		2.8335	0.9614	3.5291
O3	1.4169	2.8335		3.5291	0.9614
H4	2.1585	0.9614	3.5291		4.1785
H5	2.1585	3.5291	0.9614	4.1785

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	132.430		Be1	O3	H5	132.430
O2	Be1	O3	176.830

Number	Element	Mulliken
1	Be	0.271
2	O	-0.420
3	O	-0.420
4	H	0.284
5	H	0.284

	x	y	z	Total
	0.000	0.000	-2.440	2.440
CHELPG
AIM
ESP

<r²>	50.914
(<r²>)^1/2	7.135

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

using model chemistry: LSDA/6-311G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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