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	hartrees
Energy at 0K	-53.078378
Energy at 298.15K	-53.084289
HF Energy	-52.815818
Nuclear repulsion energy	31.683302

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2642	2642
2	A_g	2198	2198
3	A_g	1213	1213
4	A_g	813	813
5	A_u	838	838
6	B_1g	2723	2723
7	B_1g	935	935
8	B_1u	2020	2020	18.22
9	B_1u	1000	1000	20.35
10	B_2g	1888	1888
11	B_2g	881	881
12	B_2u	2736	2736	181.23
13	B_2u	989	989	1.75
14	B_2u	368	368	14.37
15	B_3g	1070	1070
16	B_3u	2624	2624	153.64
17	B_3u	1758	1758	551.14
18	B_3u	1196	1196	88.16

Atom	x (Å)	y (Å)	z (Å)
B1	0.895	0.000	0.000
B2	-0.895	0.000	0.000
H3	0.000	0.000	0.985
H4	0.000	0.000	-0.985
H5	1.476	1.054	0.000
H6	1.476	-1.054	0.000
H7	-1.476	1.054	0.000
H8	-1.476	-1.054	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7908	1.3310	1.3310	1.2036	1.2036	2.5949	2.5949
B2	1.7908		1.3310	1.3310	2.5949	2.5949	1.2036	1.2036
H3	1.3310	1.3310		1.9696	2.0638	2.0638	2.0638	2.0638
H4	1.3310	1.3310	1.9696		2.0638	2.0638	2.0638	2.0638
H5	1.2036	2.5949	2.0638	2.0638		2.1090	2.9512	3.6273
H6	1.2036	2.5949	2.0638	2.0638	2.1090		3.6273	2.9512
H7	2.5949	1.2036	2.0638	2.0638	2.9512	3.6273		2.1090
H8	2.5949	1.2036	2.0638	2.0638	3.6273	2.9512	2.1090

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.553	B1	H4	B2	84.553
H3	B1	H4	95.447	H3	B1	H5	108.924
H3	B1	H6	108.924	H3	B2	H4	95.447
H3	B2	H7	108.924	H3	B2	H8	108.924
H4	B1	H5	108.924	H4	B1	H6	108.924
H4	B2	H7	108.924	H4	B2	H8	108.924
H5	B1	H6	122.356	H7	B2	H8	122.356

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: CCSD=FULL/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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All results from a given calculation for B2H6 (Diborane)

using model chemistry: CCSD=FULL/cc-pVDZ

States and conformations

All results from a given calculation for B₂H₆ (Diborane)