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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	-166.300136
Energy at 298.15K
HF Energy	-165.720623
Nuclear repulsion energy	49.123246

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4070	3859	51.97
2	A₁	760	720	6.18
3	A₁	565	536	174.27
4	A₁	316	299	6.78
5	A₂	204i	193i	0.00
6	B₁	377	358	70.80
7	B₂	4068	3857	156.63
8	B₂	1564	1483	368.60
9	B₂	439	417	286.85

Atom	y (Å)	z (Å)
Be1	0.000	0.002
O2	1.421	0.077
O3	-1.421	0.077
H4	2.066	-0.617
H5	-2.066	-0.617

	Be1	O2	O3	H4	H5
Be1		1.4231	1.4231	2.1569	2.1569
O2	1.4231		2.8423	0.9473	3.5556
O3	1.4231	2.8423		3.5556	0.9473
H4	2.1569	0.9473	3.5556		4.1322
H5	2.1569	3.5556	0.9473	4.1322

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

using model chemistry: CCSD=FULL/cc-pVTZ

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	-166.300798
Energy at 298.15K	-166.302333
HF Energy	-165.721114
Nuclear repulsion energy	49.090027

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4051	3841	29.86
2	A	755	715	3.02
3	A	569	539	105.98
4	A	332	315	23.55
5	A	222	210	112.53
6	B	4049	3839	163.49
7	B	1562	1481	360.00
8	B	550	521	326.84
9	B	325	308	92.40

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.012
O2	0.000	1.425	-0.057
O3	0.000	-1.425	-0.057
H4	0.515	2.016	0.477
H5	-0.515	-2.016	0.477

	Be1	O2	O3	H4	H5
Be1		1.4252	1.4252	2.1374	2.1374
O2	1.4252		2.8490	0.9486	3.5194
O3	1.4252	2.8490		3.5194	0.9486
H4	2.1374	0.9486	3.5194		4.1614
H5	2.1374	3.5194	0.9486	4.1614

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	129.900		Be1	O3	H5	129.900
O2	Be1	O3	173.987

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	127.278		Be1	O3	H5	127.278
O2	Be1	O3	176.444

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

using model chemistry: CCSD=FULL/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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