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	hartrees
Energy at 0K	-53.282771
Energy at 298.15K	-53.288657
HF Energy	-53.282771
Nuclear repulsion energy	32.093247

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	2613	2496	0.00	260.40	0.11	0.20
2	A_g	2188	2090	0.00	82.17	0.07	0.13
3	A_g	1203	1149	0.00	11.47	0.71	0.83
4	A_g	812	776	0.00	19.09	0.19	0.32
5	A_u	853	815	0.00	0.00	0.00	0.00
6	B_1g	2692	2571	0.00	103.09	0.75	0.86
7	B_1g	938	896	0.00	1.58	0.75	0.86
8	B_1u	2032	1940	6.83	0.00	0.00	0.00
9	B_1u	988	943	17.67	0.00	0.00	0.00
10	B_2g	1885	1800	0.00	4.55	0.75	0.86
11	B_2g	907	866	0.00	3.19	0.75	0.86
12	B_2u	2706	2584	178.95	0.00	0.00	0.00
13	B_2u	949	906	0.38	0.00	0.00	0.00
14	B_2u	348	333	16.26	0.00	0.00	0.00
15	B_3g	1035	988	0.00	20.48	0.75	0.86
16	B_3u	2598	2481	149.47	0.00	0.00	0.00
17	B_3u	1714	1637	476.12	0.00	0.00	0.00
18	B_3u	1194	1141	64.83	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.879	0.000	0.000
B2	-0.879	0.000	0.000
H3	0.000	0.000	0.981
H4	0.000	0.000	-0.981
H5	1.458	1.041	0.000
H6	1.458	-1.041	0.000
H7	-1.458	1.041	0.000
H8	-1.458	-1.041	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7581	1.3171	1.3171	1.1910	1.1910	2.5583	2.5583
B2	1.7581		1.3171	1.3171	2.5583	2.5583	1.1910	1.1910
H3	1.3171	1.3171		1.9615	2.0423	2.0423	2.0423	2.0423
H4	1.3171	1.3171	1.9615		2.0423	2.0423	2.0423	2.0423
H5	1.1910	2.5583	2.0423	2.0423		2.0817	2.9159	3.5827
H6	1.1910	2.5583	2.0423	2.0423	2.0817		3.5827	2.9159
H7	2.5583	1.1910	2.0423	2.0423	2.9159	3.5827		2.0817
H8	2.5583	1.1910	2.0423	2.0423	3.5827	2.9159	2.0817

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	83.740	B1	H4	B2	83.740
H3	B1	H4	96.260	H3	B1	H5	108.931
H3	B1	H6	108.931	H3	B2	H4	96.260
H3	B2	H7	108.931	H3	B2	H8	108.931
H4	B1	H5	108.931	H4	B1	H6	108.931
H4	B2	H7	108.931	H4	B2	H8	108.931
H5	B1	H6	121.834	H7	B2	H8	121.834

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: wB97X-D/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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Number	Element	Mulliken
1	B	-0.110
2	B	-0.110
3	H	0.077
4	H	0.077
5	H	0.016
6	H	0.016
7	H	0.016
8	H	0.016

<r²>	33.223
(<r²>)^1/2	5.764

All results from a given calculation for B2H6 (Diborane)

using model chemistry: wB97X-D/TZVP

States and conformations

All results from a given calculation for B₂H₆ (Diborane)