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	hartrees
Energy at 0K	-53.136934
Energy at 298.15K	-53.142923
HF Energy	-52.835022
Nuclear repulsion energy	32.378382

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	2673	2544	0.00	284.93	0.06	0.12
2	A_g	2207	2100	0.00	89.51	0.04	0.08
3	A_g	1235	1175	0.00	4.97	0.72	0.84
4	A_g	838	797	0.00	18.60	0.15	0.26
5	A_u	891	848	0.00	0.00	0.00	0.00
6	B_1g	2758	2624	0.00	100.81	0.75	0.86
7	B_1g	956	910	0.00	0.49	0.75	0.86
8	B_1u	2052	1952	6.98	0.00	0.00	0.00
9	B_1u	1009	960	26.65	0.00	0.00	0.00
10	B_2g	1952	1857	0.00	4.42	0.75	0.86
11	B_2g	921	876	0.00	0.08	0.75	0.86
12	B_2u	2772	2638	165.37	0.00	0.00	0.00
13	B_2u	990	941	0.79	0.00	0.00	0.00
14	B_2u	390	371	16.70	0.00	0.00	0.00
15	B_3g	1115	1061	0.00	5.59	0.75	0.86
16	B_3u	2656	2527	142.11	0.00	0.00	0.00
17	B_3u	1787	1700	482.13	0.00	0.00	0.00
18	B_3u	1222	1163	73.62	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.873	0.000	0.000
B2	-0.873	0.000	0.000
H3	0.000	0.000	0.969
H4	0.000	0.000	-0.969
H5	1.442	1.035	0.000
H6	1.442	-1.035	0.000
H7	-1.442	1.035	0.000
H8	-1.442	-1.035	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7452	1.3040	1.3040	1.1808	1.1808	2.5351	2.5351
B2	1.7452		1.3040	1.3040	2.5351	2.5351	1.1808	1.1808
H3	1.3040	1.3040		1.9379	2.0218	2.0218	2.0218	2.0218
H4	1.3040	1.3040	1.9379		2.0218	2.0218	2.0218	2.0218
H5	1.1808	2.5351	2.0218	2.0218		2.0692	2.8835	3.5491
H6	1.1808	2.5351	2.0218	2.0218	2.0692		3.5491	2.8835
H7	2.5351	1.1808	2.0218	2.0218	2.8835	3.5491		2.0692
H8	2.5351	1.1808	2.0218	2.0218	3.5491	2.8835	2.0692

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.011	B1	H4	B2	84.011
H3	B1	H4	95.989	H3	B1	H5	108.817
H3	B1	H6	108.817	H3	B2	H4	95.989
H3	B2	H7	108.817	H3	B2	H8	108.817
H4	B1	H5	108.817	H4	B1	H6	108.817
H4	B2	H7	108.817	H4	B2	H8	108.817
H5	B1	H6	122.369	H7	B2	H8	122.369

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: MP2=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: MP2=FULL/aug-cc-pVTZ

States and conformations

All results from a given calculation for B₂H₆ (Diborane)