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	hartrees
Energy at 0K	-53.193014
Energy at 298.15K	-53.198836
HF Energy	-53.193014
Nuclear repulsion energy	31.951401

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	2611	2611	0.00	312.46	0.07	0.12
2	A_g	2175	2175	0.00	92.68	0.04	0.08
3	A_g	1176	1176	0.00	6.62	0.66	0.80
4	A_g	815	815	0.00	19.74	0.14	0.25
5	A_u	837	837	0.00	0.00	0.00	0.00
6	B_1g	2693	2693	0.00	120.40	0.75	0.86
7	B_1g	920	920	0.00	0.47	0.75	0.86
8	B_1u	2031	2031	4.12	0.00	0.00	0.00
9	B_1u	971	971	20.04	0.00	0.75	0.86
10	B_2g	1880	1880	0.00	3.69	0.75	0.86
11	B_2g	887	887	0.00	0.01	0.75	0.86
12	B_2u	2708	2708	161.54	0.00	0.00	0.00
13	B_2u	897	897	0.05	0.00	0.00	0.00
14	B_2u	323	323	16.90	0.00	0.00	0.00
15	B_3g	983	983	0.00	6.21	0.75	0.86
16	B_3u	2595	2595	145.52	0.00	0.00	0.00
17	B_3u	1707	1707	415.06	0.00	0.00	0.00
18	B_3u	1165	1165	61.15	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.881	0.000	0.000
B2	-0.881	0.000	0.000
H3	0.000	0.000	0.988
H4	0.000	0.000	-0.988
H5	1.462	1.048	0.000
H6	1.462	-1.048	0.000
H7	-1.462	1.048	0.000
H8	-1.462	-1.048	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7616	1.3238	1.3238	1.1984	1.1984	2.5667	2.5667
B2	1.7616		1.3238	1.3238	2.5667	2.5667	1.1984	1.1984
H3	1.3238	1.3238		1.9764	2.0525	2.0525	2.0525	2.0525
H4	1.3238	1.3238	1.9764		2.0525	2.0525	2.0525	2.0525
H5	1.1984	2.5667	2.0525	2.0525		2.0958	2.9244	3.5978
H6	1.1984	2.5667	2.0525	2.0525	2.0958		3.5978	2.9244
H7	2.5667	1.1984	2.0525	2.0525	2.9244	3.5978		2.0958
H8	2.5667	1.1984	2.0525	2.0525	3.5978	2.9244	2.0958

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	83.424	B1	H4	B2	83.424
H3	B1	H4	96.576	H3	B1	H5	108.833
H3	B1	H6	108.833	H3	B2	H4	96.576
H3	B2	H7	108.833	H3	B2	H8	108.833
H4	B1	H5	108.833	H4	B1	H6	108.833
H4	B2	H7	108.833	H4	B2	H8	108.833
H5	B1	H6	121.956	H7	B2	H8	121.956

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: PBE1PBE/daug-cc-pVDZ

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	-2.317
2	B	-2.317
3	H	0.566
4	H	0.566
5	H	0.875
6	H	0.875
7	H	0.875
8	H	0.875

<r²>	33.440
(<r²>)^1/2	5.783

All results from a given calculation for B2H6 (Diborane)

using model chemistry: PBE1PBE/daug-cc-pVDZ

States and conformations

All results from a given calculation for B₂H₆ (Diborane)