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	hartrees
Energy at 0K	-53.060816
Energy at 298.15K	-53.066752
HF Energy	-52.832425
Nuclear repulsion energy	32.192836

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	2683	2544	0.00	243.99	0.12	0.21
2	A_g	2233	2116	0.00	83.48	0.07	0.13
3	A_g	1240	1175	0.00	10.86	0.72	0.83
4	A_g	828	784	0.00	18.15	0.20	0.33
5	A_u	868	823	0.00	0.00	0.00	0.00
6	B_1g	2766	2622	0.00	95.71	0.75	0.86
7	B_1g	962	912	0.00	1.73	0.75	0.86
8	B_1u	2056	1949	10.41	0.00	0.00	0.00
9	B_1u	1010	957	22.94	0.00	0.00	0.00
10	B_2g	1947	1846	0.00	6.84	0.75	0.86
11	B_2g	877	831	0.00	2.72	0.75	0.86
12	B_2u	2781	2636	177.01	0.00	0.75	0.86
13	B_2u	990	939	2.21	0.00	0.00	0.00
14	B_2u	367	348	14.66	0.00	0.00	0.00
15	B_3g	1058	1003	0.00	20.65	0.75	0.86
16	B_3u	2668	2529	146.54	0.00	0.00	0.00
17	B_3u	1787	1694	517.70	0.00	0.00	0.00
18	B_3u	1228	1164	85.15	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.880	0.000	0.000
B2	-0.880	0.000	0.000
H3	0.000	0.000	0.972
H4	0.000	0.000	-0.972
H5	1.453	1.038	0.000
H6	1.453	-1.038	0.000
H7	-1.453	1.038	0.000
H8	-1.453	-1.038	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7590	1.3107	1.3107	1.1857	1.1857	2.5529	2.5529
B2	1.7590		1.3107	1.3107	2.5529	2.5529	1.1857	1.1857
H3	1.3107	1.3107		1.9435	2.0328	2.0328	2.0328	2.0328
H4	1.3107	1.3107	1.9435		2.0328	2.0328	2.0328	2.0328
H5	1.1857	2.5529	2.0328	2.0328		2.0755	2.9060	3.5711
H6	1.1857	2.5529	2.0328	2.0328	2.0755		3.5711	2.9060
H7	2.5529	1.1857	2.0328	2.0328	2.9060	3.5711		2.0755
H8	2.5529	1.1857	2.0328	2.0328	3.5711	2.9060	2.0755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.295	B1	H4	B2	84.295
H3	B1	H4	95.705	H3	B1	H5	108.939
H3	B1	H6	108.939	H3	B2	H4	95.705
H3	B2	H7	108.939	H3	B2	H8	108.939
H4	B1	H5	108.939	H4	B1	H6	108.939
H4	B2	H7	108.939	H4	B2	H8	108.939
H5	B1	H6	122.149	H7	B2	H8	122.149

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: MP2/TZVP

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: MP2/TZVP

States and conformations

All results from a given calculation for B₂H₆ (Diborane)