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	hartrees
Energy at 0K	-52.930526
Energy at 298.15K	-52.936478
HF Energy	-52.930526
Nuclear repulsion energy	32.109654

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	2713	2570	0.00	196.46	0.11	0.19
2	A_g	2201	2085	0.00	90.83	0.10	0.18
3	A_g	1212	1148	0.00	13.28	0.75	0.86
4	A_g	811	768	0.00	17.09	0.26	0.41
5	A_u	895	847	0.00	0.00	0.00	0.00
6	B_1g	2805	2657	0.00	81.03	0.75	0.86
7	B_1g	926	877	0.00	1.63	0.75	0.86
8	B_1u	2000	1895	14.99	0.00	0.00	0.00
9	B_1u	1017	964	9.43	0.00	0.00	0.00
10	B_2g	1925	1824	0.00	3.92	0.75	0.86
11	B_2g	922	874	0.00	3.09	0.75	0.86
12	B_2u	2817	2668	110.50	0.00	0.00	0.00
13	B_2u	992	940	1.22	0.00	0.00	0.00
14	B_2u	384	363	8.10	0.00	0.00	0.00
15	B_3g	1133	1073	0.00	40.17	0.75	0.86
16	B_3u	2704	2561	99.06	0.00	0.00	0.00
17	B_3u	1768	1674	504.22	0.00	0.00	0.00
18	B_3u	1212	1148	69.52	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	0.974
H4	0.000	0.000	-0.974
H5	1.452	1.041	0.000
H6	1.452	-1.041	0.000
H7	-1.452	1.041	0.000
H8	-1.452	-1.041	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7685	1.3157	1.3157	1.1857	1.1857	2.5576	2.5576
B2	1.7685		1.3157	1.3157	2.5576	2.5576	1.1857	1.1857
H3	1.3157	1.3157		1.9485	2.0349	2.0349	2.0349	2.0349
H4	1.3157	1.3157	1.9485		2.0349	2.0349	2.0349	2.0349
H5	1.1857	2.5576	2.0349	2.0349		2.0820	2.9038	3.5730
H6	1.1857	2.5576	2.0349	2.0349	2.0820		3.5730	2.9038
H7	2.5576	1.1857	2.0349	2.0349	2.9038	3.5730		2.0820
H8	2.5576	1.1857	2.0349	2.0349	3.5730	2.9038	2.0820

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.457	B1	H4	B2	84.457
H3	B1	H4	95.543	H3	B1	H5	108.769
H3	B1	H6	108.769	H3	B2	H4	95.543
H3	B2	H7	108.769	H3	B2	H8	108.769
H4	B1	H5	108.769	H4	B1	H6	108.769
H4	B2	H7	108.769	H4	B2	H8	108.769
H5	B1	H6	122.795	H7	B2	H8	122.795

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: M06-2X/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	-0.270
2	B	-0.270
3	H	0.090
4	H	0.090
5	H	0.090
6	H	0.090
7	H	0.090
8	H	0.090

<r²>	33.291
(<r²>)^1/2	5.770

All results from a given calculation for B2H6 (Diborane)

using model chemistry: M06-2X/3-21G*

States and conformations

All results from a given calculation for B₂H₆ (Diborane)