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	hartrees
Energy at 0K	-53.269825
Energy at 298.15K	-53.275662
HF Energy	-53.269825
Nuclear repulsion energy	32.077362

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	2629	2527	0.00	212.14	0.12	0.21
2	A_g	2188	2103	0.00	68.72	0.08	0.16
3	A_g	1193	1147	0.00	13.03	0.72	0.84
4	A_g	811	780	0.00	17.10	0.20	0.33
5	A_u	844	812	0.00	0.00	0.00	0.00
6	B_1g	2709	2604	0.00	103.12	0.75	0.86
7	B_1g	929	894	0.00	1.95	0.75	0.86
8	B_1u	2026	1948	9.31	0.00	0.00	0.00
9	B_1u	986	948	23.60	0.00	0.00	0.00
10	B_2g	1874	1801	0.00	3.77	0.75	0.86
11	B_2g	892	858	0.00	1.10	0.75	0.86
12	B_2u	2723	2618	146.23	0.00	0.00	0.00
13	B_2u	922	886	0.00	0.00	0.00	0.00
14	B_2u	331	318	17.70	0.00	0.00	0.00
15	B_3g	1001	962	0.00	19.57	0.75	0.86
16	B_3u	2616	2515	144.15	0.00	0.00	0.00
17	B_3u	1714	1648	404.60	0.00	0.00	0.00
18	B_3u	1185	1140	65.63	0.00	0.00	0.00

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	0.981
H4	0.000	0.000	-0.981
H5	1.459	1.041	0.000
H6	1.459	-1.041	0.000
H7	-1.459	1.041	0.000
H8	-1.459	-1.041	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7598	1.3178	1.3178	1.1911	1.1911	2.5598	2.5598
B2	1.7598		1.3178	1.3178	2.5598	2.5598	1.1911	1.1911
H3	1.3178	1.3178		1.9620	2.0429	2.0429	2.0429	2.0429
H4	1.3178	1.3178	1.9620		2.0429	2.0429	2.0429	2.0429
H5	1.1911	2.5598	2.0429	2.0429		2.0821	2.9172	3.5840
H6	1.1911	2.5598	2.0429	2.0429	2.0821		3.5840	2.9172
H7	2.5598	1.1911	2.0429	2.0429	2.9172	3.5840		2.0821
H8	2.5598	1.1911	2.0429	2.0429	3.5840	2.9172	2.0821

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	83.783	B1	H4	B2	83.783
H3	B1	H4	96.217	H3	B1	H5	108.930
H3	B1	H6	108.930	H3	B2	H4	96.217
H3	B2	H7	108.930	H3	B2	H8	108.930
H4	B1	H5	108.930	H4	B1	H6	108.930
H4	B2	H7	108.930	H4	B2	H8	108.930
H5	B1	H6	121.863	H7	B2	H8	121.863

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: B3PW91/6-31G(2df,p)

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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<r²>	32.968
(<r²>)^1/2	5.742

All results from a given calculation for B2H6 (Diborane)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for B₂H₆ (Diborane)