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	hartrees
Energy at 0K	-53.234820
Energy at 298.15K	-53.240660
HF Energy	-53.234820
Nuclear repulsion energy	31.915873

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	2656	2656	0.00	276.17	0.11	0.20
2	A_g	2207	2207	0.00	99.00	0.08	0.14
3	A_g	1183	1183	0.00	9.89	0.74	0.85
4	A_g	812	812	0.00	20.27	0.18	0.31
5	A_u	840	840	0.00	0.00	0.73	0.84
6	B_1g	2744	2744	0.00	112.38	0.75	0.86
7	B_1g	914	914	0.00	1.54	0.75	0.86
8	B_1u	2043	2043	12.08	0.00	0.00	0.00
9	B_1u	984	984	15.78	0.00	0.00	0.00
10	B_2g	1890	1890	0.00	4.00	0.75	0.86
11	B_2g	875	875	0.00	4.00	0.75	0.86
12	B_2u	2756	2756	175.38	0.00	0.00	0.00
13	B_2u	936	936	0.12	0.00	0.00	0.00
14	B_2u	331	331	15.24	0.00	0.00	0.00
15	B_3g	1028	1028	0.00	31.64	0.75	0.86
16	B_3u	2640	2640	152.55	0.00	0.00	0.00
17	B_3u	1726	1726	527.29	0.00	0.00	0.00
18	B_3u	1170	1170	69.57	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.886	0.000	0.000
B2	-0.886	0.000	0.000
H3	0.000	0.000	0.985
H4	0.000	0.000	-0.985
H5	1.462	1.048	0.000
H6	1.462	-1.048	0.000
H7	-1.462	1.048	0.000
H8	-1.462	-1.048	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7711	1.3248	1.3248	1.1963	1.1963	2.5708	2.5708
B2	1.7711		1.3248	1.3248	2.5708	2.5708	1.1963	1.1963
H3	1.3248	1.3248		1.9706	2.0511	2.0511	2.0511	2.0511
H4	1.3248	1.3248	1.9706		2.0511	2.0511	2.0511	2.0511
H5	1.1963	2.5708	2.0511	2.0511		2.0968	2.9236	3.5978
H6	1.1963	2.5708	2.0511	2.0511	2.0968		3.5978	2.9236
H7	2.5708	1.1963	2.0511	2.0511	2.9236	3.5978		2.0968
H8	2.5708	1.1963	2.0511	2.0511	3.5978	2.9236	2.0968

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	83.895	B1	H4	B2	83.895
H3	B1	H4	96.105	H3	B1	H5	108.784
H3	B1	H6	108.784	H3	B2	H4	96.105
H3	B2	H7	108.784	H3	B2	H8	108.784
H4	B1	H5	108.784	H4	B1	H6	108.784
H4	B2	H7	108.784	H4	B2	H8	108.784
H5	B1	H6	122.405	H7	B2	H8	122.405

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: M06-2X/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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Number	Element	Mulliken
1	B	-0.094
2	B	-0.094
3	H	0.092
4	H	0.092
5	H	0.001
6	H	0.001
7	H	0.001
8	H	0.001

<r²>	33.345
(<r²>)^1/2	5.775

All results from a given calculation for B2H6 (Diborane)

using model chemistry: M06-2X/cc-pVDZ

States and conformations

All results from a given calculation for B₂H₆ (Diborane)