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	hartrees
Energy at 0K	-53.238388
Energy at 298.15K	-53.244306
HF Energy	-53.140636
Nuclear repulsion energy	32.261784

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	2646	2646	0.00	301.35	0.06	0.12
2	A_g	2202	2202	0.00	84.21	0.05	0.10
3	A_g	1220	1220	0.00	5.82	0.65	0.79
4	A_g	815	815	0.00	18.77	0.14	0.25
5	A_u	863	863	0.00	0.00	0.00	0.00
6	B_1g	2723	2723	0.00	110.02	0.75	0.86
7	B_1g	949	949	0.00	0.47	0.75	0.86
8	B_1u	2017	2017	8.60	0.00	0.00	0.00
9	B_1u	1003	1003	24.97	0.00	0.00	0.00
10	B_2g	1895	1895	0.00	4.04	0.75	0.86
11	B_2g	903	903	0.00	0.07	0.75	0.86
12	B_2u	2738	2738	173.74	0.00	0.00	0.00
13	B_2u	970	970	0.56	0.00	0.00	0.00
14	B_2u	370	370	16.54	0.00	0.00	0.00
15	B_3g	1052	1052	0.00	5.68	0.75	0.86
16	B_3u	2631	2631	145.23	0.00	0.00	0.00
17	B_3u	1749	1749	477.80	0.00	0.00	0.00
18	B_3u	1211	1211	77.38	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.877	0.000	0.000
B2	-0.877	0.000	0.000
H3	0.000	0.000	0.971
H4	0.000	0.000	-0.971
H5	1.451	1.034	0.000
H6	1.451	-1.034	0.000
H7	-1.451	1.034	0.000
H8	-1.451	-1.034	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7545	1.3087	1.3087	1.1827	1.1827	2.5478	2.5478
B2	1.7545		1.3087	1.3087	2.5478	2.5478	1.1827	1.1827
H3	1.3087	1.3087		1.9423	2.0294	2.0294	2.0294	2.0294
H4	1.3087	1.3087	1.9423		2.0294	2.0294	2.0294	2.0294
H5	1.1827	2.5478	2.0294	2.0294		2.0681	2.9025	3.5640
H6	1.1827	2.5478	2.0294	2.0294	2.0681		3.5640	2.9025
H7	2.5478	1.1827	2.0294	2.0294	2.9025	3.5640		2.0681
H8	2.5478	1.1827	2.0294	2.0294	3.5640	2.9025	2.0681

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.182	B1	H4	B2	84.182
H3	B1	H4	95.818	H3	B1	H5	108.986
H3	B1	H6	108.986	H3	B2	H4	95.818
H3	B2	H7	108.986	H3	B2	H8	108.986
H4	B1	H5	108.986	H4	B1	H6	108.986
H4	B2	H7	108.986	H4	B2	H8	108.986
H5	B1	H6	121.928	H7	B2	H8	121.928

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: B2PLYP=FULL/daug-cc-pVTZ

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: B2PLYP=FULL/daug-cc-pVTZ

States and conformations

All results from a given calculation for B₂H₆ (Diborane)