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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	-166.092173
Energy at 298.15K
HF Energy	-165.662872
Nuclear repulsion energy	48.675396

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4087	3864	55.41
2	A₁	739	698	6.08
3	A₁	532	503	264.76
4	A₁	301	285	0.00
5	A₂	214i	202i	0.00
6	B₁	406	384	99.56
7	B₂	4086	3863	183.72
8	B₂	1528	1445	457.86
9	B₂	370	350	289.18

Atom	y (Å)	z (Å)
Be1	0.000	0.008
O2	1.434	0.070
O3	-1.434	0.070
H4	2.134	-0.576
H5	-2.134	-0.576

	Be1	O2	O3	H4	H5
Be1		1.4349	1.4349	2.2123	2.2123
O2	1.4349		2.8671	0.9527	3.6253
O3	1.4349	2.8671		3.6253	0.9527
H4	2.2123	0.9527	3.6253		4.2675
H5	2.2123	3.6253	0.9527	4.2675

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

using model chemistry: QCISD/6-31+G**

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	-166.093024
Energy at 298.15K	-166.094453
HF Energy	-165.663434
Nuclear repulsion energy	48.630121

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4066	3844	21.93
2	A	733	693	1.26
3	A	521	493	133.27
4	A	350	331	31.88
5	A	185	175	206.33
6	B	4065	3843	194.51
7	B	1524	1441	445.00
8	B	529	500	377.19
9	B	323	305	123.37

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.010
O2	0.000	1.437	-0.044
O3	0.000	-1.437	-0.044
H4	0.570	2.080	0.372
H5	-0.570	-2.080	0.372

	Be1	O2	O3	H4	H5
Be1		1.4376	1.4376	2.1899	2.1899
O2	1.4376		2.8745	0.9541	3.5869
O3	1.4376	2.8745		3.5869	0.9541
H4	2.1899	0.9541	3.5869		4.3125
H5	2.1899	3.5869	0.9541	4.3125

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	134.834		Be1	O3	H5	134.834
O2	Be1	O3	175.062

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	131.517		Be1	O3	H5	131.517
O2	Be1	O3	177.305

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

using model chemistry: QCISD/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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