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	hartrees
Energy at 0K	-53.262340
Energy at 298.15K	-53.268184
HF Energy	-53.262340
Nuclear repulsion energy	32.062281

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2647	2532	0.00
2	A_g	2216	2120	0.00
3	A_g	1200	1148	0.00
4	A_g	812	777	0.00
5	A_u	852	816	0.00
6	B_1g	2727	2609	0.00
7	B_1g	940	899	0.00
8	B_1u	2054	1965	14.03
9	B_1u	991	948	16.96
10	B_2g	1889	1807	0.00
11	B_2g	897	858	0.00
12	B_2u	2740	2622	172.01
13	B_2u	948	907	0.42
14	B_2u	334	319	13.63
15	B_3g	1035	990	0.00
16	B_3u	2633	2519	146.70
17	B_3u	1735	1660	430.49
18	B_3u	1195	1143	68.92

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	0.980
H4	0.000	0.000	-0.980
H5	1.459	1.043	0.000
H6	1.459	-1.043	0.000
H7	-1.459	1.043	0.000
H8	-1.459	-1.043	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7596	1.3173	1.3173	1.1930	1.1930	2.5611	2.5611
B2	1.7596		1.3173	1.3173	2.5611	2.5611	1.1930	1.1930
H3	1.3173	1.3173		1.9609	2.0441	2.0441	2.0441	2.0441
H4	1.3173	1.3173	1.9609		2.0441	2.0441	2.0441	2.0441
H5	1.1930	2.5611	2.0441	2.0441		2.0855	2.9188	3.5873
H6	1.1930	2.5611	2.0441	2.0441	2.0855		3.5873	2.9188
H7	2.5611	1.1930	2.0441	2.0441	2.9188	3.5873		2.0855
H8	2.5611	1.1930	2.0441	2.0441	3.5873	2.9188	2.0855

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	83.805	B1	H4	B2	83.805
H3	B1	H4	96.195	H3	B1	H5	108.934
H3	B1	H6	108.934	H3	B2	H4	96.195
H3	B2	H7	108.934	H3	B2	H8	108.934
H4	B1	H5	108.934	H4	B1	H6	108.934
H4	B2	H7	108.934	H4	B2	H8	108.934
H5	B1	H6	121.866	H7	B2	H8	121.866

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: B3PW91/6-31G*

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	-0.159
2	B	-0.159
3	H	0.105
4	H	0.105
5	H	0.027
6	H	0.027
7	H	0.027
8	H	0.027

<r²>	33.024
(<r²>)^1/2	5.747

All results from a given calculation for B2H6 (Diborane)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for B₂H₆ (Diborane)