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	hartrees
Energy at 0K	-53.190377
Energy at 298.15K	-53.196215
HF Energy	-53.190377
Nuclear repulsion energy	32.090684

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	2655	2523	0.00	213.13	0.13	0.23
2	A_g	2228	2117	0.00	79.89	0.09	0.16
3	A_g	1198	1138	0.00	14.52	0.73	0.84
4	A_g	822	782	0.00	16.22	0.22	0.36
5	A_u	856	813	0.00	0.00	0.00	0.00
6	B_1g	2736	2600	0.00	102.71	0.75	0.86
7	B_1g	939	892	0.00	1.92	0.75	0.86
8	B_1u	2073	1970	11.44	0.00	0.00	0.00
9	B_1u	990	941	16.13	0.00	0.00	0.00
10	B_2g	1907	1812	0.00	5.12	0.75	0.86
11	B_2g	902	857	0.00	4.93	0.75	0.86
12	B_2u	2750	2613	162.71	0.00	0.00	0.00
13	B_2u	940	894	0.32	0.00	0.00	0.00
14	B_2u	326	310	13.80	0.00	0.00	0.00
15	B_3g	1032	981	0.00	36.82	0.75	0.86
16	B_3u	2641	2509	141.57	0.00	0.00	0.00
17	B_3u	1746	1659	422.80	0.00	0.00	0.00
18	B_3u	1192	1133	64.57	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.877	0.000	0.000
B2	-0.877	0.000	0.000
H3	0.000	0.000	0.982
H4	0.000	0.000	-0.982
H5	1.457	1.043	0.000
H6	1.457	-1.043	0.000
H7	-1.457	1.043	0.000
H8	-1.457	-1.043	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7547	1.3167	1.3167	1.1936	1.1936	2.5569	2.5569
B2	1.7547		1.3167	1.3167	2.5569	2.5569	1.1936	1.1936
H3	1.3167	1.3167		1.9636	2.0434	2.0434	2.0434	2.0434
H4	1.3167	1.3167	1.9636		2.0434	2.0434	2.0434	2.0434
H5	1.1936	2.5569	2.0434	2.0434		2.0869	2.9138	3.5840
H6	1.1936	2.5569	2.0434	2.0434	2.0869		3.5840	2.9138
H7	2.5569	1.1936	2.0434	2.0434	2.9138	3.5840		2.0869
H8	2.5569	1.1936	2.0434	2.0434	3.5840	2.9138	2.0869

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	83.568	B1	H4	B2	83.568
H3	B1	H4	96.432	H3	B1	H5	108.877
H3	B1	H6	108.877	H3	B2	H4	96.432
H3	B2	H7	108.877	H3	B2	H8	108.877
H4	B1	H5	108.877	H4	B1	H6	108.877
H4	B2	H7	108.877	H4	B2	H8	108.877
H5	B1	H6	121.901	H7	B2	H8	121.901

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: PBE1PBE/6-31G*

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	-0.176
2	B	-0.176
3	H	0.109
4	H	0.109
5	H	0.033
6	H	0.033
7	H	0.033
8	H	0.033

<r²>	32.985
(<r²>)^1/2	5.743

All results from a given calculation for B2H6 (Diborane)

using model chemistry: PBE1PBE/6-31G*

States and conformations

All results from a given calculation for B₂H₆ (Diborane)