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	hartrees
Energy at 0K	-53.137321
Energy at 298.15K	-53.143266
HF Energy	-52.835324
Nuclear repulsion energy	32.136022

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2634	2535	0.00
2	A_g	2193	2110	0.00
3	A_g	1218	1172	0.00
4	A_g	820	789	0.00
5	A_u	860	828	0.00
6	B_1g	2710	2609	0.00
7	B_1g	947	912	0.00
8	B_1u	2017	1942	11.50
9	B_1u	1004	966	25.67
10	B_2g	1902	1830	0.00
11	B_2g	899	865	0.00
12	B_2u	2725	2623	175.59
13	B_2u	993	956	1.22
14	B_2u	376	361	15.90
15	B_3g	1079	1038	0.00
16	B_3u	2617	2519	146.78
17	B_3u	1761	1695	504.04
18	B_3u	1205	1159	80.64

Atom	x (Å)	y (Å)	z (Å)
B1	0.881	0.000	0.000
B2	-0.881	0.000	0.000
H3	0.000	0.000	0.975
H4	0.000	0.000	-0.975
H5	1.454	1.040	0.000
H6	1.454	-1.040	0.000
H7	-1.454	1.040	0.000
H8	-1.454	-1.040	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7614	1.3140	1.3140	1.1877	1.1877	2.5559	2.5559
B2	1.7614		1.3140	1.3140	2.5559	2.5559	1.1877	1.1877
H3	1.3140	1.3140		1.9503	2.0364	2.0364	2.0364	2.0364
H4	1.3140	1.3140	1.9503		2.0364	2.0364	2.0364	2.0364
H5	1.1877	2.5559	2.0364	2.0364		2.0804	2.9078	3.5754
H6	1.1877	2.5559	2.0364	2.0364	2.0804		3.5754	2.9078
H7	2.5559	1.1877	2.0364	2.0364	2.9078	3.5754		2.0804
H8	2.5559	1.1877	2.0364	2.0364	3.5754	2.9078	2.0804

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.174	B1	H4	B2	84.174
H3	B1	H4	95.826	H3	B1	H5	108.873
H3	B1	H6	108.873	H3	B2	H4	95.826
H3	B2	H7	108.873	H3	B2	H8	108.873
H4	B1	H5	108.873	H4	B1	H6	108.873
H4	B2	H7	108.873	H4	B2	H8	108.873
H5	B1	H6	122.288	H7	B2	H8	122.288

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: QCISD/aug-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: QCISD/aug-cc-pVTZ

States and conformations

All results from a given calculation for B₂H₆ (Diborane)