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	hartrees
Energy at 0K	-53.031669
Energy at 298.15K	-53.037577
HF Energy	-52.815868
Nuclear repulsion energy	31.739602

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	2664	2538	0.00	252.68	0.11	0.21
2	A_g	2212	2107	0.00	93.25	0.07	0.13
3	A_g	1216	1158	0.00	8.90	0.75	0.85
4	A_g	818	780	0.00	19.86	0.20	0.34
5	A_u	846	806	0.00	0.00	0.00	0.00
6	B_1g	2752	2621	0.00	104.26	0.75	0.86
7	B_1g	939	894	0.00	1.38	0.75	0.86
8	B_1u	2038	1941	14.20	0.00	0.00	0.00
9	B_1u	1002	954	20.26	0.00	0.00	0.00
10	B_2g	1913	1822	0.00	6.40	0.75	0.86
11	B_2g	890	848	0.00	4.10	0.75	0.86
12	B_2u	2765	2633	177.60	0.00	0.75	0.86
13	B_2u	970	924	1.18	0.00	0.00	0.00
14	B_2u	361	344	14.65	0.00	0.00	0.00
15	B_3g	1059	1009	0.00	32.94	0.75	0.86
16	B_3u	2647	2522	155.72	0.00	0.00	0.00
17	B_3u	1756	1673	537.96	0.00	0.00	0.00
18	B_3u	1201	1144	84.09	0.00	0.00	0.00

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	0.985
H4	0.000	0.000	-0.985
H5	1.471	1.053	0.000
H6	1.471	-1.053	0.000
H7	-1.471	1.053	0.000
H8	-1.471	-1.053	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7869	1.3296	1.3296	1.2014	1.2014	2.5887	2.5887
B2	1.7869		1.3296	1.3296	2.5887	2.5887	1.2014	1.2014
H3	1.3296	1.3296		1.9692	2.0600	2.0600	2.0600	2.0600
H4	1.3296	1.3296	1.9692		2.0600	2.0600	2.0600	2.0600
H5	1.2014	2.5887	2.0600	2.0600		2.1067	2.9426	3.6189
H6	1.2014	2.5887	2.0600	2.0600	2.1067		3.6189	2.9426
H7	2.5887	1.2014	2.0600	2.0600	2.9426	3.6189		2.1067
H8	2.5887	1.2014	2.0600	2.0600	3.6189	2.9426	2.1067

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.441	B1	H4	B2	84.441
H3	B1	H4	95.559	H3	B1	H5	108.856
H3	B1	H6	108.856	H3	B2	H4	95.559
H3	B2	H7	108.856	H3	B2	H8	108.856
H4	B1	H5	108.856	H4	B1	H6	108.856
H4	B2	H7	108.856	H4	B2	H8	108.856
H5	B1	H6	122.504	H7	B2	H8	122.504

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: MP2/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: MP2/cc-pVDZ

States and conformations

All results from a given calculation for B₂H₆ (Diborane)