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	hartrees
Energy at 0K	-52.644237
Energy at 298.15K	-52.650053
HF Energy	-52.644237
Nuclear repulsion energy	31.906910

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	3025	2699	0.00	61.72	0.16	0.28
2	A_g	2323	2073	0.00	36.06	0.24	0.38
3	A_g	1334	1190	0.00	17.32	0.74	0.85
4	A_g	827	738	0.00	11.69	0.42	0.59
5	A_u	927	827	0.00	0.00	0.00	0.00
6	B_1g	3177	2835	0.00	43.97	0.75	0.86
7	B_1g	1017	907	0.00	7.23	0.75	0.86
8	B_1u	2194	1958	0.01	0.00	0.00	0.00
9	B_1u	1099	981	46.18	0.00	0.00	0.00
10	B_2g	1833	1636	0.00	8.69	0.75	0.86
11	B_2g	899	802	0.00	0.53	0.75	0.86
12	B_2u	3179	2837	2.43	0.00	0.00	0.00
13	B_2u	1076	960	0.29	0.00	0.00	0.00
14	B_2u	379	338	18.11	0.00	0.00	0.00
15	B_3g	1207	1078	0.00	17.15	0.75	0.86
16	B_3u	3023	2698	11.17	0.00	0.00	0.00
17	B_3u	1682	1501	599.15	0.00	0.00	0.00
18	B_3u	1323	1181	114.90	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.905	0.000	0.000
B2	-0.905	0.000	0.000
H3	0.000	0.000	0.988
H4	0.000	0.000	-0.988
H5	1.464	1.023	0.000
H6	1.464	-1.023	0.000
H7	-1.464	1.023	0.000
H8	-1.464	-1.023	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.8093	1.3398	1.3398	1.1659	1.1659	2.5803	2.5803
B2	1.8093		1.3398	1.3398	2.5803	2.5803	1.1659	1.1659
H3	1.3398	1.3398		1.9766	2.0413	2.0413	2.0413	2.0413
H4	1.3398	1.3398	1.9766		2.0413	2.0413	2.0413	2.0413
H5	1.1659	2.5803	2.0413	2.0413		2.0458	2.9284	3.5722
H6	1.1659	2.5803	2.0413	2.0413	2.0458		3.5722	2.9284
H7	2.5803	1.1659	2.0413	2.0413	2.9284	3.5722		2.0458
H8	2.5803	1.1659	2.0413	2.0413	3.5722	2.9284	2.0458

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.939	B1	H4	B2	84.939
H3	B1	H4	95.061	H3	B1	H5	108.908
H3	B1	H6	108.908	H3	B2	H4	95.061
H3	B2	H7	108.908	H3	B2	H8	108.908
H4	B1	H5	108.908	H4	B1	H6	108.908
H4	B2	H7	108.908	H4	B2	H8	108.908
H5	B1	H6	122.639	H7	B2	H8	122.639

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: B3LYP/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	0.011
2	B	0.011
3	H	0.025
4	H	0.025
5	H	-0.018
6	H	-0.018
7	H	-0.018
8	H	-0.018

<r²>	32.910
(<r²>)^1/2	5.737

All results from a given calculation for B2H6 (Diborane)

using model chemistry: B3LYP/STO-3G

States and conformations

All results from a given calculation for B₂H₆ (Diborane)