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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	-165.685012
Energy at 298.15K
HF Energy	-165.685012
Nuclear repulsion energy	49.472736

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4307	3895	62.30
2	A₁	783	708	14.54
3	A₁	594	538	266.75
4	A₁	330	298	5.37
5	A₂	208i	188i	0.00
6	B₁	409	370	163.98
7	B₂	4305	3893	159.58
8	B₂	1600	1447	434.96
9	B₂	466	422	352.20

Atom	y (Å)	z (Å)
Be1	0.000	0.042
O2	1.414	0.064
O3	-1.414	0.064
H4	2.075	-0.593
H5	-2.075	-0.593

	Be1	O2	O3	H4	H5
Be1		1.4139	1.4139	2.1704	2.1704
O2	1.4139		2.8274	0.9327	3.5505
O3	1.4139	2.8274		3.5505	0.9327
H4	2.1704	0.9327	3.5505		4.1508
H5	2.1704	3.5505	0.9327	4.1508

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

using model chemistry: HF/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	-165.685672
Energy at 298.15K	-165.687245
HF Energy	-165.685672
Nuclear repulsion energy	49.470801

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4298	3887	30.66
2	A	780	705	5.35
3	A	580	525	155.63
4	A	359	325	66.93
5	A	201	182	184.12
6	B	4296	3885	182.85
7	B	1602	1449	432.52
8	B	575	520	456.16
9	B	339	307	128.78

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.037
O2	0.000	1.415	-0.043
O3	0.000	-1.415	-0.043
H4	0.505	2.047	0.422
H5	-0.505	-2.047	0.422

	Be1	O2	O3	H4	H5
Be1		1.4146	1.4146	2.1574	2.1574
O2	1.4146		2.8293	0.9332	3.5288
O3	1.4146	2.8293		3.5288	0.9332
H4	2.1574	0.9332	3.5288		4.2163
H5	2.1574	3.5288	0.9332	4.2163

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	134.287		Be1	O3	H5	134.287
O2	Be1	O3	178.192

Number	Element	Mulliken
1	Be	0.707
2	O	-0.809
3	O	-0.809
4	H	0.455
5	H	0.455

	x	y	z	Total
	0.000	0.000	-2.694	2.694
CHELPG
AIM
ESP

<r²>	50.787
(<r²>)^1/2	7.126

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

using model chemistry: HF/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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