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	hartrees
Energy at 0K	-53.244670
Energy at 298.15K	-53.250556
HF Energy	-53.244670
Nuclear repulsion energy	32.154416

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	2672	2544	0.00	250.52	0.12	0.21
2	A_g	2219	2113	0.00	95.34	0.09	0.16
3	A_g	1207	1149	0.00	11.68	0.70	0.83
4	A_g	812	773	0.00	17.69	0.20	0.34
5	A_u	857	816	0.00	0.00	0.08	0.00
6	B_1g	2752	2621	0.00	110.68	0.75	0.86
7	B_1g	936	891	0.00	1.92	0.75	0.86
8	B_1u	2046	1948	16.05	0.00	0.00	0.00
9	B_1u	999	951	16.66	0.00	0.75	0.86
10	B_2g	1904	1813	0.00	4.72	0.75	0.86
11	B_2g	889	847	0.00	4.55	0.75	0.86
12	B_2u	2766	2634	193.47	0.00	0.00	0.00
13	B_2u	965	919	2.10	0.00	0.00	0.00
14	B_2u	351	334	12.46	0.00	0.00	0.00
15	B_3g	1058	1008	0.00	25.10	0.75	0.86
16	B_3u	2657	2530	153.19	0.00	0.00	0.00
17	B_3u	1746	1663	530.80	0.00	0.00	0.00
18	B_3u	1198	1141	78.34	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.880	0.000	0.000
B2	-0.880	0.000	0.000
H3	0.000	0.000	0.974
H4	0.000	0.000	-0.974
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		1.7593	1.3127	1.3127	1.1879	1.1879	2.5547	2.5547
B2	1.7593		1.3127	1.3127	2.5547	2.5547	1.1879	1.1879
H3	1.3127	1.3127		1.9487	2.0357	2.0357	2.0357	2.0357
H4	1.3127	1.3127	1.9487		2.0357	2.0357	2.0357	2.0357
H5	1.1879	2.5547	2.0357	2.0357		2.0799	2.9076	3.5749
H6	1.1879	2.5547	2.0357	2.0357	2.0799		3.5749	2.9076
H7	2.5547	1.1879	2.0357	2.0357	2.9076	3.5749		2.0799
H8	2.5547	1.1879	2.0357	2.0357	3.5749	2.9076	2.0799

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.154	B1	H4	B2	84.154
H3	B1	H4	95.846	H3	B1	H5	108.897
H3	B1	H6	108.897	H3	B2	H4	95.846
H3	B2	H7	108.897	H3	B2	H8	108.897
H4	B1	H5	108.897	H4	B1	H6	108.897
H4	B2	H7	108.897	H4	B2	H8	108.897
H5	B1	H6	122.197	H7	B2	H8	122.197

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: M06-2X/6-31+G**

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	-0.058
2	B	-0.058
3	H	0.035
4	H	0.035
5	H	0.012
6	H	0.012
7	H	0.012
8	H	0.012

<r²>	33.189
(<r²>)^1/2	5.761

All results from a given calculation for B2H6 (Diborane)

using model chemistry: M06-2X/6-31+G**

States and conformations

All results from a given calculation for B₂H₆ (Diborane)