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	hartrees
Energy at 0K	-53.288284
Energy at 298.15K	-53.294155
HF Energy	-53.288284
Nuclear repulsion energy	32.035042

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	2653	2542	0.00	209.69	0.13	0.22
2	A_g	2205	2113	0.00	73.54	0.10	0.19
3	A_g	1210	1159	0.00	14.77	0.72	0.84
4	A_g	799	766	0.00	15.80	0.23	0.37
5	A_u	851	816	0.00	0.00	0.00	0.00
6	B_1g	2732	2617	0.00	102.08	0.75	0.86
7	B_1g	945	906	0.00	2.15	0.75	0.86
8	B_1u	2023	1938	20.86	0.00	0.00	0.00
9	B_1u	1000	958	20.34	0.00	0.00	0.00
10	B_2g	1863	1785	0.00	5.79	0.75	0.86
11	B_2g	889	851	0.00	4.10	0.75	0.86
12	B_2u	2745	2630	177.67	0.00	0.00	0.00
13	B_2u	976	935	1.02	0.00	0.00	0.00
14	B_2u	352	337	13.64	0.00	0.00	0.00
15	B_3g	1054	1010	0.00	36.60	0.75	0.86
16	B_3u	2640	2529	145.04	0.00	0.00	0.00
17	B_3u	1730	1658	471.15	0.00	0.00	0.00
18	B_3u	1204	1154	78.33	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.884	0.000	0.000
B2	-0.884	0.000	0.000
H3	0.000	0.000	0.976
H4	0.000	0.000	-0.976
H5	1.463	1.041	0.000
H6	1.463	-1.041	0.000
H7	-1.463	1.041	0.000
H8	-1.463	-1.041	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7687	1.3169	1.3169	1.1907	1.1907	2.5674	2.5674
B2	1.7687		1.3169	1.3169	2.5674	2.5674	1.1907	1.1907
H3	1.3169	1.3169		1.9517	2.0433	2.0433	2.0433	2.0433
H4	1.3169	1.3169	1.9517		2.0433	2.0433	2.0433	2.0433
H5	1.1907	2.5674	2.0433	2.0433		2.0816	2.9254	3.5904
H6	1.1907	2.5674	2.0433	2.0433	2.0816		3.5904	2.9254
H7	2.5674	1.1907	2.0433	2.0433	2.9254	3.5904		2.0816
H8	2.5674	1.1907	2.0433	2.0433	3.5904	2.9254	2.0816

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.366	B1	H4	B2	84.366
H3	B1	H4	95.634	H3	B1	H5	109.036
H3	B1	H6	109.036	H3	B2	H4	95.634
H3	B2	H7	109.036	H3	B2	H8	109.036
H4	B1	H5	109.036	H4	B1	H6	109.036
H4	B2	H7	109.036	H4	B2	H8	109.036
H5	B1	H6	121.881	H7	B2	H8	121.881

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: B3LYPultrafine/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	-0.102
2	B	-0.102
3	H	0.087
4	H	0.087
5	H	0.008
6	H	0.008
7	H	0.008
8	H	0.008

<r²>	33.147
(<r²>)^1/2	5.757

All results from a given calculation for B2H6 (Diborane)

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

All results from a given calculation for B₂H₆ (Diborane)