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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	-166.451520
Energy at 298.15K
HF Energy	-166.292529
Nuclear repulsion energy	48.898379

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4038	4038	45.54
2	A₁	749	749	3.73
3	A₁	529	529	278.40
4	A₁	331	331	0.12
5	A₂	219i	219i	0.00
6	B₁	385	385	58.83
7	B₂	4035	4035	226.27
8	B₂	1583	1583	448.52
9	B₂	400	400	290.04

Atom	y (Å)	z (Å)
Be1	0.000	-0.007
O2	1.425	0.070
O3	-1.425	0.070
H4	2.150	-0.545
H5	-2.150	-0.545

	Be1	O2	O3	H4	H5
Be1		1.4266	1.4266	2.2161	2.2161
O2	1.4266		2.8490	0.9509	3.6269
O3	1.4266	2.8490		3.6269	0.9509
H4	2.2161	0.9509	3.6269		4.2999
H5	2.2161	3.6269	0.9509	4.2999

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

using model chemistry: B2PLYP=FULLultrafine/TZVP

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	-166.452288
Energy at 298.15K
HF Energy	-166.293147
Nuclear repulsion energy	48.854150

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4017	4017	21.54
2	A	743	743	0.95
3	A	533	533	145.81
4	A	353	353	17.90
5	A	215	215	185.93
6	B	4016	4016	222.86
7	B	1579	1579	435.47
8	B	527	527	404.62
9	B	343	343	81.35

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	0.002
O2	0.000	1.428	-0.049
O3	0.000	-1.428	-0.049
H4	0.519	2.097	0.388
H5	-0.519	-2.097	0.388

	Be1	O2	O3	H4	H5
Be1		1.4292	1.4292	2.1942	2.1942
O2	1.4292		2.8567	0.9522	3.5896
O3	1.4292	2.8567		3.5896	0.9522
H4	2.1942	0.9522	3.5896		4.3199
H5	2.1942	3.5896	0.9522	4.3199

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	136.606		Be1	O3	H5	136.606
O2	Be1	O3	173.782

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	133.253		Be1	O3	H5	133.253
O2	Be1	O3	175.957

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

using model chemistry: B2PLYP=FULLultrafine/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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