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	hartrees
Energy at 0K	-52.620946
Energy at 298.15K	-52.626801
HF Energy	-52.620946
Nuclear repulsion energy	32.061031

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	3091	3091	0.00	55.38	0.17	0.30
2	A_g	2369	2369	0.00	39.27	0.21	0.35
3	A_g	1342	1342	0.00	16.58	0.74	0.85
4	A_g	849	849	0.00	10.72	0.47	0.63
5	A_u	939	939	0.00	0.00	0.00	0.00
6	B_1g	3248	3248	0.00	39.05	0.75	0.86
7	B_1g	1021	1021	0.00	7.14	0.75	0.86
8	B_1u	2246	2246	0.00	0.00	0.00	0.00
9	B_1u	1108	1108	46.93	0.00	0.00	0.00
10	B_2g	1921	1921	0.00	7.22	0.75	0.86
11	B_2g	947	947	0.00	0.21	0.75	0.86
12	B_2u	3249	3249	0.92	0.00	0.00	0.00
13	B_2u	1100	1100	0.61	0.00	0.00	0.00
14	B_2u	378	378	16.71	0.00	0.00	0.00
15	B_3g	1246	1246	0.00	17.77	0.75	0.86
16	B_3u	3089	3089	9.34	0.00	0.00	0.00
17	B_3u	1754	1754	652.12	0.00	0.00	0.00
18	B_3u	1331	1331	103.60	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.901	0.000	0.000
B2	-0.901	0.000	0.000
H3	0.000	0.000	0.979
H4	0.000	0.000	-0.979
H5	1.456	1.020	0.000
H6	1.456	-1.020	0.000
H7	-1.456	1.020	0.000
H8	-1.456	-1.020	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.8028	1.3310	1.3310	1.1610	1.1610	2.5688	2.5688
B2	1.8028		1.3310	1.3310	2.5688	2.5688	1.1610	1.1610
H3	1.3310	1.3310		1.9587	2.0298	2.0298	2.0298	2.0298
H4	1.3310	1.3310	1.9587		2.0298	2.0298	2.0298	2.0298
H5	1.1610	2.5688	2.0298	2.0298		2.0396	2.9127	3.5558
H6	1.1610	2.5688	2.0298	2.0298	2.0396		3.5558	2.9127
H7	2.5688	1.1610	2.0298	2.0298	2.9127	3.5558		2.0396
H8	2.5688	1.1610	2.0298	2.0298	3.5558	2.9127	2.0396

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	85.254	B1	H4	B2	85.254
H3	B1	H4	94.746	H3	B1	H5	108.886
H3	B1	H6	108.886	H3	B2	H4	94.746
H3	B2	H7	108.886	H3	B2	H8	108.886
H4	B1	H5	108.886	H4	B1	H6	108.886
H4	B2	H7	108.886	H4	B2	H8	108.886
H5	B1	H6	122.895	H7	B2	H8	122.895

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: M06-2X/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	0.014
2	B	0.014
3	H	0.017
4	H	0.017
5	H	-0.016
6	H	-0.016
7	H	-0.016
8	H	-0.016

<r²>	32.687
(<r²>)^1/2	5.717

All results from a given calculation for B2H6 (Diborane)

using model chemistry: M06-2X/STO-3G

States and conformations

All results from a given calculation for B₂H₆ (Diborane)