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	hartrees
Energy at 0K	-52.635014
Energy at 298.15K	-52.640979
HF Energy	-52.497566
Nuclear repulsion energy	31.959265

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	2690	2569	0.00	192.52	0.11	0.20
2	A_g	2214	2114	0.00	95.89	0.10	0.18
3	A_g	1240	1184	0.00	15.79	0.75	0.85
4	A_g	816	779	0.00	18.38	0.25	0.40
5	A_u	888	848	0.00	0.00	0.00	0.00
6	B_1g	2784	2658	0.00	81.27	0.75	0.86
7	B_1g	936	893	0.00	1.69	0.75	0.86
8	B_1u	1976	1886	23.95	0.00	0.00	0.00
9	B_1u	996	951	15.85	0.00	0.00	0.00
10	B_2g	1923	1836	0.00	7.77	0.75	0.86
11	B_2g	817	780	0.00	4.02	0.75	0.86
12	B_2u	2794	2668	134.24	0.00	0.00	0.00
13	B_2u	1033	986	4.47	0.00	0.00	0.00
14	B_2u	412	394	8.93	0.00	0.00	0.00
15	B_3g	1108	1058	0.00	46.76	0.75	0.86
16	B_3u	2679	2558	115.68	0.00	0.00	0.00
17	B_3u	1801	1720	549.95	0.00	0.00	0.00
18	B_3u	1240	1184	83.50	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.889	0.000	0.000
B2	-0.889	0.000	0.000
H3	0.000	0.000	0.972
H4	0.000	0.000	-0.972
H5	1.466	1.044	0.000
H6	1.466	-1.044	0.000
H7	-1.466	1.044	0.000
H8	-1.466	-1.044	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7781	1.3175	1.3175	1.1927	1.1927	2.5760	2.5760
B2	1.7781		1.3175	1.3175	2.5760	2.5760	1.1927	1.1927
H3	1.3175	1.3175		1.9446	2.0455	2.0455	2.0455	2.0455
H4	1.3175	1.3175	1.9446		2.0455	2.0455	2.0455	2.0455
H5	1.1927	2.5760	2.0455	2.0455		2.0876	2.9321	3.5993
H6	1.1927	2.5760	2.0455	2.0455	2.0876		3.5993	2.9321
H7	2.5760	1.1927	2.0455	2.0455	2.9321	3.5993		2.0876
H8	2.5760	1.1927	2.0455	2.0455	3.5993	2.9321	2.0876

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.880	B1	H4	B2	84.880
H3	B1	H4	95.120	H3	B1	H5	109.054
H3	B1	H6	109.054	H3	B2	H4	95.120
H3	B2	H7	109.054	H3	B2	H8	109.054
H4	B1	H5	109.054	H4	B1	H6	109.054
H4	B2	H7	109.054	H4	B2	H8	109.054
H5	B1	H6	122.137	H7	B2	H8	122.137

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: MP2=FULL/3-21G

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/3-21G

States and conformations

All results from a given calculation for B₂H₆ (Diborane)