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	hartrees
Energy at 0K	-52.573557
Energy at 298.15K	-52.579295
HF Energy	-52.573557
Nuclear repulsion energy	31.674522

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	2947	2726	0.00	63.74	0.16	0.27
2	A_g	2254	2086	0.00	35.50	0.24	0.39
3	A_g	1300	1203	0.00	17.40	0.74	0.85
4	A_g	793	734	0.00	12.14	0.41	0.58
5	A_u	900	833	0.00	0.00	0.00	0.00
6	B_1g	3096	2865	0.00	44.58	0.75	0.86
7	B_1g	994	919	0.00	7.50	0.75	0.86
8	B_1u	2125	1966	0.02	0.00	0.00	0.00
9	B_1u	1073	993	43.66	0.00	0.00	0.00
10	B_2g	1775	1642	0.00	7.94	0.75	0.86
11	B_2g	876	810	0.00	0.53	0.75	0.86
12	B_2u	3099	2867	3.67	0.00	0.00	0.00
13	B_2u	1039	961	0.16	0.00	0.00	0.00
14	B_2u	361	334	18.36	0.00	0.00	0.00
15	B_3g	1159	1073	0.00	16.20	0.75	0.86
16	B_3u	2946	2726	11.44	0.00	0.00	0.00
17	B_3u	1625	1503	538.40	0.00	0.00	0.00
18	B_3u	1290	1193	115.72	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.913	0.000	0.000
B2	-0.913	0.000	0.000
H3	0.000	0.000	0.994
H4	0.000	0.000	-0.994
H5	1.474	1.030	0.000
H6	1.474	-1.030	0.000
H7	-1.474	1.030	0.000
H8	-1.474	-1.030	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.8263	1.3498	1.3498	1.1727	1.1727	2.5998	2.5998
B2	1.8263		1.3498	1.3498	2.5998	2.5998	1.1727	1.1727
H3	1.3498	1.3498		1.9881	2.0546	2.0546	2.0546	2.0546
H4	1.3498	1.3498	1.9881		2.0546	2.0546	2.0546	2.0546
H5	1.1727	2.5998	2.0546	2.0546		2.0597	2.9481	3.5963
H6	1.1727	2.5998	2.0546	2.0546	2.0597		3.5963	2.9481
H7	2.5998	1.1727	2.0546	2.0546	2.9481	3.5963		2.0597
H8	2.5998	1.1727	2.0546	2.0546	3.5963	2.9481	2.0597

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	85.140	B1	H4	B2	85.140
H3	B1	H4	94.860	H3	B1	H5	108.879
H3	B1	H6	108.879	H3	B2	H4	94.860
H3	B2	H7	108.879	H3	B2	H8	108.879
H4	B1	H5	108.879	H4	B1	H6	108.879
H4	B2	H7	108.879	H4	B2	H8	108.879
H5	B1	H6	122.850	H7	B2	H8	122.850

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: BLYP/STO-3G

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	0.010
2	B	0.010
3	H	0.027
4	H	0.027
5	H	-0.019
6	H	-0.019
7	H	-0.019
8	H	-0.019

<r²>	33.259
(<r²>)^1/2	5.767

All results from a given calculation for B2H6 (Diborane)

using model chemistry: BLYP/STO-3G

States and conformations

All results from a given calculation for B₂H₆ (Diborane)