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	hartrees
Energy at 0K	-52.286784
Energy at 298.15K	-52.292479
HF Energy	-52.286784
Nuclear repulsion energy	32.182906

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3000	2686	0.00
2	A_g	2343	2098	0.00
3	A_g	1297	1161	0.00
4	A_g	849	761	0.00
5	A_u	926	829	0.00
6	B_1g	3149	2820	0.00
7	B_1g	1004	899	0.00
8	B_1u	2252	2016	11.37
9	B_1u	1061	950	29.26
10	B_2g	1872	1676	0.00
11	B_2g	959	859	0.00
12	B_2u	3150	2821	0.00
13	B_2u	964	864	3.21
14	B_2u	296	265	28.82
15	B_3g	1093	978	0.00
16	B_3u	2999	2686	3.51
17	B_3u	1659	1486	398.12
18	B_3u	1297	1162	54.93

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	0.997
H4	0.000	0.000	-0.997
H5	1.450	1.020	0.000
H6	1.450	-1.020	0.000
H7	-1.450	1.020	0.000
H8	-1.450	-1.020	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7662	1.3322	1.3322	1.1675	1.1675	2.5469	2.5469
B2	1.7662		1.3322	1.3322	2.5469	2.5469	1.1675	1.1675
H3	1.3322	1.3322		1.9949	2.0347	2.0347	2.0347	2.0347
H4	1.3322	1.3322	1.9949		2.0347	2.0347	2.0347	2.0347
H5	1.1675	2.5469	2.0347	2.0347		2.0407	2.9010	3.5468
H6	1.1675	2.5469	2.0347	2.0347	2.0407		3.5468	2.9010
H7	2.5469	1.1675	2.0347	2.0347	2.9010	3.5468		2.0407
H8	2.5469	1.1675	2.0347	2.0347	3.5468	2.9010	2.0407

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	83.041	B1	H4	B2	83.041
H3	B1	H4	96.959	H3	B1	H5	108.793
H3	B1	H6	108.793	H3	B2	H4	96.959
H3	B2	H7	108.793	H3	B2	H8	108.793
H4	B1	H5	108.793	H4	B1	H6	108.793
H4	B2	H7	108.793	H4	B2	H8	108.793
H5	B1	H6	121.846	H7	B2	H8	121.846

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: LSDA/STO-3G

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	-0.102
2	B	-0.102
3	H	0.079
4	H	0.079
5	H	0.011
6	H	0.011
7	H	0.011
8	H	0.011

<r²>	32.168
(<r²>)^1/2	5.672

All results from a given calculation for B2H6 (Diborane)

using model chemistry: LSDA/STO-3G

States and conformations

All results from a given calculation for B₂H₆ (Diborane)