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	hartrees
Energy at 0K	-53.043565
Energy at 298.15K	-53.049466
HF Energy	-52.812054
Nuclear repulsion energy	32.100867

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	2655	2655
2	A_g	2241	2241
3	A_g	1223	1223
4	A_g	832	832
5	A_u	860	860
6	B_1g	2735	2735
7	B_1g	954	954
8	B_1u	2076	2076
9	B_1u	999	999
10	B_2g	1928	1928
11	B_2g	885	885
12	B_2u	2747	2747
13	B_2u	989	989
14	B_2u	361	361
15	B_3g	1063	1063
16	B_3u	2640	2640
17	B_3u	1798	1798
18	B_3u	1216	1216

Atom	x (Å)	y (Å)	z (Å)
B1	0.877	0.000	0.000
B2	-0.877	0.000	0.000
H3	0.000	0.000	0.978
H4	0.000	0.000	-0.978
H5	1.460	1.043	0.000
H6	1.460	-1.043	0.000
H7	-1.460	1.043	0.000
H8	-1.460	-1.043	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7544	1.3138	1.3138	1.1945	1.1945	2.5592	2.5592
B2	1.7544		1.3138	1.3138	2.5592	2.5592	1.1945	1.1945
H3	1.3138	1.3138		1.9561	2.0434	2.0434	2.0434	2.0434
H4	1.3138	1.3138	1.9561		2.0434	2.0434	2.0434	2.0434
H5	1.1945	2.5592	2.0434	2.0434		2.0853	2.9200	3.5882
H6	1.1945	2.5592	2.0434	2.0434	2.0853		3.5882	2.9200
H7	2.5592	1.1945	2.0434	2.0434	2.9200	3.5882		2.0853
H8	2.5592	1.1945	2.0434	2.0434	3.5882	2.9200	2.0853

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	83.779	B1	H4	B2	83.779
H3	B1	H4	96.221	H3	B1	H5	109.013
H3	B1	H6	109.013	H3	B2	H4	96.221
H3	B2	H7	109.013	H3	B2	H8	109.013
H4	B1	H5	109.013	H4	B1	H6	109.013
H4	B2	H7	109.013	H4	B2	H8	109.013
H5	B1	H6	121.592	H7	B2	H8	121.592

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: QCISD(TQ)=FULL/6-31G*

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(TQ)=FULL/6-31G*

States and conformations

All results from a given calculation for B₂H₆ (Diborane)