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	hartrees
Energy at 0K	-52.884138
Energy at 298.15K	-52.890044
HF Energy	-52.884138
Nuclear repulsion energy	32.071660

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	2669	2564	0.00	209.55	0.11	0.20
2	A_g	2200	2113	0.00	95.80	0.09	0.17
3	A_g	1193	1146	0.00	15.20	0.75	0.86
4	A_g	824	791	0.00	17.45	0.24	0.38
5	A_u	888	853	0.00	0.00	0.00	0.00
6	B_1g	2760	2651	0.00	89.42	0.75	0.86
7	B_1g	911	875	0.00	1.36	0.75	0.86
8	B_1u	2004	1925	11.18	0.00	0.00	0.00
9	B_1u	998	958	8.81	0.00	0.00	0.00
10	B_2g	1893	1818	0.00	5.15	0.75	0.86
11	B_2g	906	870	0.00	3.18	0.75	0.86
12	B_2u	2774	2665	121.49	0.00	0.00	0.00
13	B_2u	939	902	0.13	0.00	0.00	0.00
14	B_2u	361	346	10.33	0.00	0.00	0.00
15	B_3g	1087	1044	0.00	40.24	0.75	0.86
16	B_3u	2658	2553	109.83	0.00	0.00	0.00
17	B_3u	1733	1664	426.41	0.00	0.00	0.00
18	B_3u	1197	1149	57.96	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	0.984
H4	0.000	0.000	-0.984
H5	1.455	1.044	0.000
H6	1.455	-1.044	0.000
H7	-1.455	1.044	0.000
H8	-1.455	-1.044	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7580	1.3191	1.3191	1.1924	1.1924	2.5567	2.5567
B2	1.7580		1.3191	1.3191	2.5567	2.5567	1.1924	1.1924
H3	1.3191	1.3191		1.9670	2.0430	2.0430	2.0430	2.0430
H4	1.3191	1.3191	1.9670		2.0430	2.0430	2.0430	2.0430
H5	1.1924	2.5567	2.0430	2.0430		2.0882	2.9096	3.5814
H6	1.1924	2.5567	2.0430	2.0430	2.0882		3.5814	2.9096
H7	2.5567	1.1924	2.0430	2.0430	2.9096	3.5814		2.0882
H8	2.5567	1.1924	2.0430	2.0430	3.5814	2.9096	2.0882

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	83.576	B1	H4	B2	83.576
H3	B1	H4	96.424	H3	B1	H5	108.771
H3	B1	H6	108.771	H3	B2	H4	96.424
H3	B2	H7	108.771	H3	B2	H8	108.771
H4	B1	H5	108.771	H4	B1	H6	108.771
H4	B2	H7	108.771	H4	B2	H8	108.771
H5	B1	H6	122.250	H7	B2	H8	122.250

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: PBE1PBE/3-21G

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	-0.301
2	B	-0.301
3	H	0.116
4	H	0.116
5	H	0.093
6	H	0.093
7	H	0.093
8	H	0.093

<r²>	33.335
(<r²>)^1/2	5.774

All results from a given calculation for B2H6 (Diborane)

using model chemistry: PBE1PBE/3-21G

States and conformations

All results from a given calculation for B₂H₆ (Diborane)