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	hartrees
Energy at 0K	-53.185464
Energy at 298.15K	-53.191434
HF Energy	-52.835206
Nuclear repulsion energy	32.261996

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	2632	2632
2	A_g	2173	2173
3	A_g	1218	1218
4	A_g	825	825
5	A_u	879	879
6	B_1g	2713	2713
7	B_1g	944	944
8	B_1u	2018	2018
9	B_1u	999	999
10	B_2g	1911	1911
11	B_2g	904	904
12	B_2u	2727	2727
13	B_2u	992	992
14	B_2u	390	390
15	B_3g	1112	1112
16	B_3u	2615	2615
17	B_3u	1770	1770
18	B_3u	1205	1205

Atom	x (Å)	y (Å)	z (Å)
B1	0.876	0.000	0.000
B2	-0.876	0.000	0.000
H3	0.000	0.000	0.972
H4	0.000	0.000	-0.972
H5	1.447	1.038	0.000
H6	1.447	-1.038	0.000
H7	-1.447	1.038	0.000
H8	-1.447	-1.038	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7527	1.3088	1.3088	1.1844	1.1844	2.5446	2.5446
B2	1.7527		1.3088	1.3088	2.5446	2.5446	1.1844	1.1844
H3	1.3088	1.3088		1.9442	2.0288	2.0288	2.0288	2.0288
H4	1.3088	1.3088	1.9442		2.0288	2.0288	2.0288	2.0288
H5	1.1844	2.5446	2.0288	2.0288		2.0758	2.8940	3.5615
H6	1.1844	2.5446	2.0288	2.0288	2.0758		3.5615	2.8940
H7	2.5446	1.1844	2.0288	2.0288	2.8940	3.5615		2.0758
H8	2.5446	1.1844	2.0288	2.0288	3.5615	2.8940	2.0758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.070	B1	H4	B2	84.070
H3	B1	H4	95.930	H3	B1	H5	108.819
H3	B1	H6	108.819	H3	B2	H4	95.930
H3	B2	H7	108.819	H3	B2	H8	108.819
H4	B1	H5	108.819	H4	B1	H6	108.819
H4	B2	H7	108.819	H4	B2	H8	108.819
H5	B1	H6	122.397	H7	B2	H8	122.397

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: QCISD(T)=FULL/aug-cc-pVTZ

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: QCISD(T)=FULL/aug-cc-pVTZ

States and conformations

All results from a given calculation for B₂H₆ (Diborane)