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	hartrees
Energy at 0K	-52.896139
Energy at 298.15K	-52.901992
HF Energy	-52.772064
Nuclear repulsion energy	31.423520

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A_g	2627	2536	0.00	202.51	0.11	0.20
2	A_g	2085	2012	0.00	84.10	0.12	0.21
3	A_g	1165	1124	0.00	20.26	0.75	0.86
4	A_g	773	747	0.00	24.66	0.32	0.48
5	A_u	833	804	0.00	0.00	0.00	0.00
6	B_1g	2735	2640	0.00	78.98	0.75	0.86
7	B_1g	939	906	0.00	11.77	0.75	0.86
8	B_1u	1869	1804	45.85	0.00	0.00	0.00
9	B_1u	1008	973	2.17	0.00	0.00	0.00
10	B_2g	1801	1739	0.00	11.67	0.75	0.86
11	B_2g	843	813	0.00	0.00	0.75	0.86
12	B_2u	2750	2655	220.20	0.00	0.00	0.00
13	B_2u	970	936	0.26	0.00	0.00	0.00
14	B_2u	373	360	11.06	0.00	0.00	0.00
15	B_3g	1027	991	0.00	34.62	0.75	0.86
16	B_3u	2605	2515	177.63	0.00	0.00	0.00
17	B_3u	1695	1636	817.91	0.00	0.00	0.00
18	B_3u	1153	1113	90.09	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.918	0.000	0.000
B2	-0.918	0.000	0.000
H3	0.000	0.000	0.985
H4	0.000	0.000	-0.985
H5	1.483	1.053	0.000
H6	1.483	-1.053	0.000
H7	-1.483	1.053	0.000
H8	-1.483	-1.053	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.8358	1.3466	1.3466	1.1951	1.1951	2.6220	2.6220
B2	1.8358		1.3466	1.3466	2.6220	2.6220	1.1951	1.1951
H3	1.3466	1.3466		1.9706	2.0687	2.0687	2.0687	2.0687
H4	1.3466	1.3466	1.9706		2.0687	2.0687	2.0687	2.0687
H5	1.1951	2.6220	2.0687	2.0687		2.1056	2.9668	3.6381
H6	1.1951	2.6220	2.0687	2.0687	2.1056		3.6381	2.9668
H7	2.6220	1.1951	2.0687	2.0687	2.9668	3.6381		2.1056
H8	2.6220	1.1951	2.0687	2.0687	3.6381	2.9668	2.1056

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	85.945	B1	H4	B2	85.945
H3	B1	H4	94.055	H3	B1	H5	108.818
H3	B1	H6	108.818	H3	B2	H4	94.055
H3	B2	H7	108.818	H3	B2	H8	108.818
H4	B1	H5	108.818	H4	B1	H6	108.818
H4	B2	H7	108.818	H4	B2	H8	108.818
H5	B1	H6	123.514	H7	B2	H8	123.514

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: MP2/SDD

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: MP2/SDD

States and conformations

All results from a given calculation for B₂H₆ (Diborane)