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	hartrees
Energy at 0K	-53.242052
Energy at 298.15K	-53.247963
HF Energy	-53.242052
Nuclear repulsion energy	31.985729

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2652	2540	0.00
2	A_g	2185	2093	0.00
3	A_g	1202	1151	0.00
4	A_g	807	773	0.00
5	A_u	866	830	0.00
6	B_1g	2736	2621	0.00
7	B_1g	953	912	0.00
8	B_1u	1992	1908	15.41
9	B_1u	1001	959	10.59
10	B_2g	1853	1775	0.00
11	B_2g	895	857	0.00
12	B_2u	2752	2635	183.20
13	B_2u	966	925	0.63
14	B_2u	375	359	10.70
15	B_3g	1045	1001	0.00
16	B_3u	2638	2526	142.21
17	B_3u	1696	1624	458.35
18	B_3u	1204	1153	70.46

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	0.980
H4	0.000	0.000	-0.980
H5	1.467	1.039	0.000
H6	1.467	-1.039	0.000
H7	-1.467	1.039	0.000
H8	-1.467	-1.039	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7725	1.3214	1.3214	1.1898	1.1898	2.5721	2.5721
B2	1.7725		1.3214	1.3214	2.5721	2.5721	1.1898	1.1898
H3	1.3214	1.3214		1.9603	2.0472	2.0472	2.0472	2.0472
H4	1.3214	1.3214	1.9603		2.0472	2.0472	2.0472	2.0472
H5	1.1898	2.5721	2.0472	2.0472		2.0771	2.9337	3.5946
H6	1.1898	2.5721	2.0472	2.0472	2.0771		3.5946	2.9337
H7	2.5721	1.1898	2.0472	2.0472	2.9337	3.5946		2.0771
H8	2.5721	1.1898	2.0472	2.0472	3.5946	2.9337	2.0771

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.239	B1	H4	B2	84.239
H3	B1	H4	95.761	H3	B1	H5	109.104
H3	B1	H6	109.104	H3	B2	H4	95.761
H3	B2	H7	109.104	H3	B2	H8	109.104
H4	B1	H5	109.104	H4	B1	H6	109.104
H4	B2	H7	109.104	H4	B2	H8	109.104
H5	B1	H6	121.582	H7	B2	H8	121.582

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	-0.087
2	B	-0.087
3	H	0.053
4	H	0.053
5	H	0.017
6	H	0.017
7	H	0.017
8	H	0.017

<r²>	33.290
(<r²>)^1/2	5.770

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)