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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	-166.409889
Energy at 298.15K
HF Energy	-166.249291
Nuclear repulsion energy	49.168928

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4022	3841	55.61
2	A₁	760	726	8.62
3	A₁	589	563	143.11
4	A₁	305	291	7.30
5	A₂	231i	220i	0.00
6	B₁	350	335	56.67
7	B₂	4019	3838	162.78
8	B₂	1574	1503	313.77
9	B₂	473	452	294.78

Atom	y (Å)	z (Å)
Be1	0.000	0.006
O2	1.419	0.078
O3	-1.419	0.078
H4	2.050	-0.634
H5	-2.050	-0.634

	Be1	O2	O3	H4	H5
Be1		1.4205	1.4205	2.1475	2.1475
O2	1.4205		2.8375	0.9513	3.5408
O3	1.4205	2.8375		3.5408	0.9513
H4	2.1475	0.9513	3.5408		4.0996
H5	2.1475	3.5408	0.9513	4.0996

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

using model chemistry: B2PLYP/6-31G(2df,p)

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	-166.410861
Energy at 298.15K	-166.412399
HF Energy	-166.250097
Nuclear repulsion energy	49.140996

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4003	3822	27.55
2	A	755	721	2.80
3	A	586	559	72.17
4	A	319	304	36.39
5	A	229	219	117.88
6	B	4001	3821	174.33
7	B	1572	1502	305.80
8	B	580	554	332.50
9	B	313	299	73.96

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.012
O2	0.000	1.422	-0.054
O3	0.000	-1.422	-0.054
H4	0.562	2.000	0.454
H5	-0.562	-2.000	0.454

	Be1	O2	O3	H4	H5
Be1		1.4224	1.4224	2.1287	2.1287
O2	1.4224		2.8436	0.9525	3.5044
O3	1.4224	2.8436		3.5044	0.9525
H4	2.1287	0.9525	3.5044		4.1545
H5	2.1287	3.5044	0.9525	4.1545

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	128.683		Be1	O3	H5	128.683
O2	Be1	O3	174.251

Number	Element	Mulliken
1	Be	-0.100
2	O	-0.264
3	O	-0.264
4	H	0.314
5	H	0.314

	x	y	z	Total
	0.000	0.000	-2.399	2.399
CHELPG
AIM
ESP

<r²>	50.879
(<r²>)^1/2	7.133

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

using model chemistry: B2PLYP/6-31G(2df,p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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