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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	C2	¹A
1	3	no	D*H	¹Σ_g

	hartrees
Energy at 0K	-165.856336
Energy at 298.15K
HF Energy	-165.602632
Nuclear repulsion energy	49.187707

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	4126	3870	7.31
2	A₁	785	736	2.89
3	A₁	391	367	112.27
4	A₁	189	177	516.15
5	A₂	79i	74i	0.00
6	B₁	386	362	59.20
7	B₂	4122	3866	336.57
8	B₂	1667	1563	450.47
9	B₂	132	124	58.57

Atom	y (Å)	z (Å)
Be1	0.000	-0.006
O2	1.408	0.024
O3	-1.408	0.024
H4	2.334	-0.178
H5	-2.334	-0.178

	Be1	O2	O3	H4	H5
Be1		1.4087	1.4087	2.3400	2.3400
O2	1.4087		2.8167	0.9470	3.7475
O3	1.4087	2.8167		3.7475	0.9470
H4	2.3400	0.9470	3.7475		4.6674
H5	2.3400	3.7475	0.9470	4.6674

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

using model chemistry: CISD/6-31G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

Conformer 3 (D*H)

	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	-165.856347
Energy at 298.15K	-165.856995
HF Energy	-165.602520
Nuclear repulsion energy	49.162185

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4122	3865	4.15
2	A	783	735	1.59
3	A	387	363	91.18
4	A	187	175	250.97
5	A	90	84	301.54
6	B	4118	3861	332.88
7	B	1665	1562	447.69
8	B	386	362	87.28
9	B	176	165	377.52

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	0.004
O2	0.000	1.410	-0.018
O3	0.000	-1.410	-0.018
H4	0.192	2.325	0.135
H5	-0.192	-2.325	0.135

	Be1	O2	O3	H4	H5
Be1		1.4098	1.4098	2.3362	2.3362
O2	1.4098		2.8192	0.9474	3.7422
O3	1.4098	2.8192		3.7422	0.9474
H4	2.3362	0.9474	3.7422		4.6650
H5	2.3362	3.7422	0.9474	4.6650

	hartrees
Energy at 0K	-165.856280
Energy at 298.15K
HF Energy	-165.603067
Nuclear repulsion energy	49.255187

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	4139	3882	0.00
2	Σ_g	788	739	0.00
3	Σ_u	4135	3877	367.06
4	Σ_u	1674	1570	466.47
5	Π_g	129i	121i	0.00
5	Π_g	129i	121i	0.00
6	Π_u	387	363	52.04
6	Π_u	387	363	52.04
7	Π_u	144i	135i	621.07
7	Π_u	144i	135i	621.07

	Be1	O2	O3	H4	H5
Be1		1.4057	1.4057	2.3517	2.3517
O2	1.4057		2.8114	0.9461	3.7574
O3	1.4057	2.8114		3.7574	0.9461
H4	2.3517	0.9461	3.7574		4.7035
H5	2.3517	3.7574	0.9461	4.7035

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	166.489		Be1	O3	H5	166.489
O2	Be1	O3	177.562

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	164.404		Be1	O3	H5	164.404
O2	Be1	O3	178.199

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	180.000		Be1	O3	H5	180.000
O2	Be1	O3	180.000

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

using model chemistry: CISD/6-31G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

Conformer 3 (D*H)

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