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	hartrees
Energy at 0K	-53.087932
Energy at 298.15K	-53.093849
HF Energy	-52.817117
Nuclear repulsion energy	31.770414

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2622	2622
2	A_g	2178	2178
3	A_g	1201	1201
4	A_g	811	811
5	A_u	840	840
6	B_1g	2697	2697
7	B_1g	931	931
8	B_1u	1996	1996	15.34
9	B_1u	991	991	26.04
10	B_2g	1888	1888
11	B_2g	886	886
12	B_2u	2714	2714	180.67
13	B_2u	979	979	2.18
14	B_2u	373	373	15.48
15	B_3g	1069	1069
16	B_3u	2605	2605	148.50
17	B_3u	1757	1757	546.42
18	B_3u	1186	1186	87.85

Atom	x (Å)	y (Å)	z (Å)
B1	0.893	0.000	0.000
B2	-0.893	0.000	0.000
H3	0.000	0.000	0.981
H4	0.000	0.000	-0.981
H5	1.471	1.052	0.000
H6	1.471	-1.052	0.000
H7	-1.471	1.052	0.000
H8	-1.471	-1.052	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7866	1.3267	1.3267	1.2004	1.2004	2.5881	2.5881
B2	1.7866		1.3267	1.3267	2.5881	2.5881	1.2004	1.2004
H3	1.3267	1.3267		1.9620	2.0577	2.0577	2.0577	2.0577
H4	1.3267	1.3267	1.9620		2.0577	2.0577	2.0577	2.0577
H5	1.2004	2.5881	2.0577	2.0577		2.1040	2.9427	3.6176
H6	1.2004	2.5881	2.0577	2.0577	2.1040		3.6176	2.9427
H7	2.5881	1.2004	2.0577	2.0577	2.9427	3.6176		2.1040
H8	2.5881	1.2004	2.0577	2.0577	3.6176	2.9427	2.1040

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.642	B1	H4	B2	84.642
H3	B1	H4	95.358	H3	B1	H5	108.920
H3	B1	H6	108.920	H3	B2	H4	95.358
H3	B2	H7	108.920	H3	B2	H8	108.920
H4	B1	H5	108.920	H4	B1	H6	108.920
H4	B2	H7	108.920	H4	B2	H8	108.920
H5	B1	H6	122.421	H7	B2	H8	122.421

All results from a given calculation for B₂H₆ (Diborane)

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

using model chemistry: CCSD=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for B₂H₆ (Diborane)