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	hartrees
Energy at 0K	-53.095180
Energy at 298.15K	-53.101076
HF Energy	-52.817069
Nuclear repulsion energy	31.733311

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	2610	2532
2	A_g	2167	2102
3	A_g	1191	1155
4	A_g	805	781
5	A_u	836	811
6	B_1g	2687	2606
7	B_1g	925	897
8	B_1u	1986	1927
9	B_1u	983	953
10	B_2g	1880	1824
11	B_2g	881	855
12	B_2u	2703	2622
13	B_2u	964	935
14	B_2u	367	356
15	B_3g	1055	1023
16	B_3u	2594	2516
17	B_3u	1747	1695
18	B_3u	1176	1141

Atom	x (Å)	y (Å)	z (Å)
B1	0.895	0.000	0.000
B2	-0.895	0.000	0.000
H3	0.000	0.000	0.982
H4	0.000	0.000	-0.982
H5	1.472	1.054	0.000
H6	1.472	-1.054	0.000
H7	-1.472	1.054	0.000
H8	-1.472	-1.054	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7895	1.3284	1.3284	1.2017	1.2017	2.5906	2.5906
B2	1.7895		1.3284	1.3284	2.5906	2.5906	1.2017	1.2017
H3	1.3284	1.3284		1.9637	2.0594	2.0594	2.0594	2.0594
H4	1.3284	1.3284	1.9637		2.0594	2.0594	2.0594	2.0594
H5	1.2017	2.5906	2.0594	2.0594		2.1083	2.9434	3.6205
H6	1.2017	2.5906	2.0594	2.0594	2.1083		3.6205	2.9434
H7	2.5906	1.2017	2.0594	2.0594	2.9434	3.6205		2.1083
H8	2.5906	1.2017	2.0594	2.0594	3.6205	2.9434	2.1083

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.684	B1	H4	B2	84.684
H3	B1	H4	95.316	H3	B1	H5	108.868
H3	B1	H6	108.868	H3	B2	H4	95.316
H3	B2	H7	108.868	H3	B2	H8	108.868
H4	B1	H5	108.868	H4	B1	H6	108.868
H4	B2	H7	108.868	H4	B2	H8	108.868
H5	B1	H6	122.614	H7	B2	H8	122.614

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: QCISD(T)=FULL/aug-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: QCISD(T)=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for B₂H₆ (Diborane)