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	hartrees
Energy at 0K	-53.325451
Energy at 298.15K	-53.331335
HF Energy	-53.325451
Nuclear repulsion energy	32.117199

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A_g	2628	2628	0.00	308.48	0.06	0.12
2	A_g	2183	2183	0.00	82.18	0.05	0.10
3	A_g	1211	1211	0.00	5.93	0.64	0.78
4	A_g	799	799	0.00	18.66	0.14	0.25
5	A_u	856	856	0.00	0.00	0.14	0.00
6	B_1g	2703	2703	0.00	115.39	0.75	0.86
7	B_1g	940	940	0.00	0.51	0.75	0.86
8	B_1u	2002	2002	10.85	0.00	0.00	0.00
9	B_1u	1001	1001	23.13	0.00	0.00	0.00
10	B_2g	1880	1880	0.00	3.18	0.75	0.86
11	B_2g	889	889	0.00	0.06	0.75	0.86
12	B_2u	2718	2718	176.36	0.00	0.00	0.00
13	B_2u	967	967	0.59	0.00	0.00	0.00
14	B_2u	345	345	15.25	0.00	0.00	0.00
15	B_3g	1043	1043	0.00	5.58	0.75	0.86
16	B_3u	2614	2614	145.75	0.00	0.00	0.00
17	B_3u	1739	1739	459.71	0.00	0.00	0.00
18	B_3u	1200	1200	83.49	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.883	0.000	0.000
B2	-0.883	0.000	0.000
H3	0.000	0.000	0.975
H4	0.000	0.000	-0.975
H5	1.457	1.038	0.000
H6	1.457	-1.038	0.000
H7	-1.457	1.038	0.000
H8	-1.457	-1.038	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7657	1.3150	1.3150	1.1861	1.1861	2.5598	2.5598
B2	1.7657		1.3150	1.3150	2.5598	2.5598	1.1861	1.1861
H3	1.3150	1.3150		1.9491	2.0372	2.0372	2.0372	2.0372
H4	1.3150	1.3150	1.9491		2.0372	2.0372	2.0372	2.0372
H5	1.1861	2.5598	2.0372	2.0372		2.0755	2.9143	3.5779
H6	1.1861	2.5598	2.0372	2.0372	2.0755		3.5779	2.9143
H7	2.5598	1.1861	2.0372	2.0372	2.9143	3.5779		2.0755
H8	2.5598	1.1861	2.0372	2.0372	3.5779	2.9143	2.0755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.345	B1	H4	B2	84.345
H3	B1	H4	95.655	H3	B1	H5	108.972
H3	B1	H6	108.972	H3	B2	H4	95.655
H3	B2	H7	108.972	H3	B2	H8	108.972
H4	B1	H5	108.972	H4	B1	H6	108.972
H4	B2	H7	108.972	H4	B2	H8	108.972
H5	B1	H6	122.075	H7	B2	H8	122.075

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: TPSSh/aug-cc-pVQZ

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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Number	Element	Mulliken
1	B	0.094
2	B	0.094
3	H	0.252
4	H	0.252
5	H	-0.173
6	H	-0.173
7	H	-0.173
8	H	-0.173

<r²>	33.167
(<r²>)^1/2	5.759

All results from a given calculation for B2H6 (Diborane)

using model chemistry: TPSSh/aug-cc-pVQZ

States and conformations

All results from a given calculation for B₂H₆ (Diborane)