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	hartrees
Energy at 0K	-53.238479
Energy at 298.15K	-53.244344
HF Energy	-53.238479
Nuclear repulsion energy	32.011040

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	2643	2643	0.00	331.68	0.07	0.13
2	A_g	2189	2189	0.00	95.13	0.05	0.09
3	A_g	1190	1190	0.00	6.04	0.68	0.81
4	A_g	813	813	0.00	20.25	0.14	0.25
5	A_u	844	844	0.00	0.00	0.15	0.25
6	B_1g	2724	2724	0.00	125.09	0.75	0.86
7	B_1g	921	921	0.00	0.33	0.75	0.86
8	B_1u	2031	2031	8.78	0.00	0.00	0.00
9	B_1u	984	984	21.09	0.00	0.00	0.00
10	B_2g	1903	1903	0.00	2.78	0.75	0.86
11	B_2g	879	879	0.00	0.03	0.75	0.86
12	B_2u	2741	2741	175.12	0.00	0.00	0.00
13	B_2u	941	941	0.54	0.00	0.00	0.00
14	B_2u	342	342	16.78	0.00	0.00	0.00
15	B_3g	1032	1032	0.00	5.76	0.75	0.86
16	B_3u	2627	2627	146.93	0.00	0.00	0.00
17	B_3u	1736	1736	525.39	0.00	0.00	0.00
18	B_3u	1176	1176	69.23	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.883	0.000	0.000
B2	-0.883	0.000	0.000
H3	0.000	0.000	0.981
H4	0.000	0.000	-0.981
H5	1.459	1.045	0.000
H6	1.459	-1.045	0.000
H7	-1.459	1.045	0.000
H8	-1.459	-1.045	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7658	1.3195	1.3195	1.1935	1.1935	2.5647	2.5647
B2	1.7658		1.3195	1.3195	2.5647	2.5647	1.1935	1.1935
H3	1.3195	1.3195		1.9612	2.0452	2.0452	2.0452	2.0452
H4	1.3195	1.3195	1.9612		2.0452	2.0452	2.0452	2.0452
H5	1.1935	2.5647	2.0452	2.0452		2.0902	2.9183	3.5897
H6	1.1935	2.5647	2.0452	2.0452	2.0902		3.5897	2.9183
H7	2.5647	1.1935	2.0452	2.0452	2.9183	3.5897		2.0902
H8	2.5647	1.1935	2.0452	2.0452	3.5897	2.9183	2.0902

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	83.997	B1	H4	B2	83.997
H3	B1	H4	96.003	H3	B1	H5	108.850
H3	B1	H6	108.850	H3	B2	H4	96.003
H3	B2	H7	108.850	H3	B2	H8	108.850
H4	B1	H5	108.850	H4	B1	H6	108.850
H4	B2	H7	108.850	H4	B2	H8	108.850
H5	B1	H6	122.255	H7	B2	H8	122.255

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: M06-2X/aug-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	-2.191
2	B	-2.191
3	H	0.760
4	H	0.760
5	H	0.715
6	H	0.715
7	H	0.715
8	H	0.715

<r²>	33.398
(<r²>)^1/2	5.779

All results from a given calculation for B2H6 (Diborane)

using model chemistry: M06-2X/aug-cc-pVDZ

States and conformations

All results from a given calculation for B₂H₆ (Diborane)