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	hartrees
Energy at 0K	-53.082771
Energy at 298.15K	-53.088665
HF Energy	-52.815796
Nuclear repulsion energy	31.663487

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	2641	2548
2	A_g	2192	2115
3	A_g	1207	1165
4	A_g	809	780
5	A_u	836	807
6	B_1g	2725	2630
7	B_1g	931	899
8	B_1u	2016	1946
9	B_1u	995	960
10	B_2g	1890	1824
11	B_2g	878	847
12	B_2u	2738	2642
13	B_2u	974	940
14	B_2u	361	348
15	B_3g	1058	1022
16	B_3u	2624	2533
17	B_3u	1751	1690
18	B_3u	1191	1150

Atom	x (Å)	y (Å)	z (Å)
B1	0.896	0.000	0.000
B2	-0.896	0.000	0.000
H3	0.000	0.000	0.985
H4	0.000	0.000	-0.985
H5	1.476	1.056	0.000
H6	1.476	-1.056	0.000
H7	-1.476	1.056	0.000
H8	-1.476	-1.056	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7928	1.3321	1.3321	1.2040	1.2040	2.5962	2.5962
B2	1.7928		1.3321	1.3321	2.5962	2.5962	1.2040	1.2040
H3	1.3321	1.3321		1.9707	2.0645	2.0645	2.0645	2.0645
H4	1.3321	1.3321	1.9707		2.0645	2.0645	2.0645	2.0645
H5	1.2040	2.5962	2.0645	2.0645		2.1112	2.9511	3.6285
H6	1.2040	2.5962	2.0645	2.0645	2.1112		3.6285	2.9511
H7	2.5962	1.2040	2.0645	2.0645	2.9511	3.6285		2.1112
H8	2.5962	1.2040	2.0645	2.0645	3.6285	2.9511	2.1112

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.587	B1	H4	B2	84.587
H3	B1	H4	95.413	H3	B1	H5	108.886
H3	B1	H6	108.886	H3	B2	H4	95.413
H3	B2	H7	108.886	H3	B2	H8	108.886
H4	B1	H5	108.886	H4	B1	H6	108.886
H4	B2	H7	108.886	H4	B2	H8	108.886
H5	B1	H6	122.497	H7	B2	H8	122.497

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: MP4=FULL/cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for B2H6 (Diborane)

using model chemistry: MP4=FULL/cc-pVDZ

States and conformations

All results from a given calculation for B₂H₆ (Diborane)