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	hartrees
Energy at 0K	-53.135662
Energy at 298.15K	-53.141608
HF Energy	-52.836118
Nuclear repulsion energy	32.149725

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2640	2640	0.00
2	A_g	2202	2202	0.00
3	A_g	1223	1223	0.00
4	A_g	821	821	0.00
5	A_u	861	861	0.00
6	B_1g	2716	2716	0.00
7	B_1g	951	951	0.00
8	B_1u	2021	2021	12.18
9	B_1u	1006	1006	25.45
10	B_2g	1904	1904	0.00
11	B_2g	903	903	0.00
12	B_2u	2730	2730	175.78
13	B_2u	999	999	1.20
14	B_2u	380	380	15.95
15	B_3g	1081	1081	0.00
16	B_3u	2624	2624	148.55
17	B_3u	1767	1767	505.34
18	B_3u	1211	1211	80.29

Atom	x (Å)	y (Å)	z (Å)
B1	0.880	0.000	0.000
B2	-0.880	0.000	0.000
H3	0.000	0.000	0.974
H4	0.000	0.000	-0.974
H5	1.455	1.039	0.000
H6	1.455	-1.039	0.000
H7	-1.455	1.039	0.000
H8	-1.455	-1.039	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7606	1.3129	1.3129	1.1874	1.1874	2.5557	2.5557
B2	1.7606		1.3129	1.3129	2.5557	2.5557	1.1874	1.1874
H3	1.3129	1.3129		1.9482	2.0359	2.0359	2.0359	2.0359
H4	1.3129	1.3129	1.9482		2.0359	2.0359	2.0359	2.0359
H5	1.1874	2.5557	2.0359	2.0359		2.0785	2.9092	3.5754
H6	1.1874	2.5557	2.0359	2.0359	2.0785		3.5754	2.9092
H7	2.5557	1.1874	2.0359	2.0359	2.9092	3.5754		2.0785
H8	2.5557	1.1874	2.0359	2.0359	3.5754	2.9092	2.0785

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.209	B1	H4	B2	84.209
H3	B1	H4	95.791	H3	B1	H5	108.922
H3	B1	H6	108.922	H3	B2	H4	95.791
H3	B2	H7	108.922	H3	B2	H8	108.922
H4	B1	H5	108.922	H4	B1	H6	108.922
H4	B2	H7	108.922	H4	B2	H8	108.922
H5	B1	H6	122.150	H7	B2	H8	122.150

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: QCISD/Def2TZVPP

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/Def2TZVPP

States and conformations

All results from a given calculation for B₂H₆ (Diborane)