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	hartrees
Energy at 0K	-53.093027
Energy at 298.15K	-53.098969
HF Energy	-52.832364
Nuclear repulsion energy	32.248511

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	2687	2560	0.00	242.13	0.12	0.21
2	A_g	2234	2129	0.00	82.99	0.07	0.13
3	A_g	1243	1185	0.00	10.82	0.72	0.83
4	A_g	829	790	0.00	18.08	0.19	0.33
5	A_u	870	829	0.00	0.00	0.00	0.00
6	B_1g	2770	2639	0.00	94.99	0.75	0.86
7	B_1g	964	919	0.00	1.70	0.75	0.86
8	B_1u	2057	1960	9.79	0.00	0.00	0.00
9	B_1u	1012	964	22.76	0.00	0.00	0.00
10	B_2g	1950	1858	0.00	6.77	0.75	0.86
11	B_2g	882	840	0.00	2.67	0.75	0.86
12	B_2u	2785	2653	174.47	0.00	0.75	0.86
13	B_2u	991	944	2.01	0.00	0.00	0.00
14	B_2u	368	351	14.84	0.00	0.00	0.00
15	B_3g	1060	1010	0.00	20.44	0.75	0.86
16	B_3u	2671	2545	146.17	0.00	0.00	0.00
17	B_3u	1787	1702	512.62	0.00	0.00	0.00
18	B_3u	1232	1174	83.24	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.878	0.000	0.000
B2	-0.878	0.000	0.000
H3	0.000	0.000	0.970
H4	0.000	0.000	-0.970
H5	1.451	1.036	0.000
H6	1.451	-1.036	0.000
H7	-1.451	1.036	0.000
H8	-1.451	-1.036	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7557	1.3083	1.3083	1.1838	1.1838	2.5487	2.5487
B2	1.7557		1.3083	1.3083	2.5487	2.5487	1.1838	1.1838
H3	1.3083	1.3083		1.9401	2.0295	2.0295	2.0295	2.0295
H4	1.3083	1.3083	1.9401		2.0295	2.0295	2.0295	2.0295
H5	1.1838	2.5487	2.0295	2.0295		2.0719	2.9016	3.5654
H6	1.1838	2.5487	2.0295	2.0295	2.0719		3.5654	2.9016
H7	2.5487	1.1838	2.0295	2.0295	2.9016	3.5654		2.0719
H8	2.5487	1.1838	2.0295	2.0295	3.5654	2.9016	2.0719

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.285	B1	H4	B2	84.285
H3	B1	H4	95.715	H3	B1	H5	108.950
H3	B1	H6	108.950	H3	B2	H4	95.715
H3	B2	H7	108.950	H3	B2	H8	108.950
H4	B1	H5	108.950	H4	B1	H6	108.950
H4	B2	H7	108.950	H4	B2	H8	108.950
H5	B1	H6	122.109	H7	B2	H8	122.109

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: MP2=FULL/TZVP

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/TZVP

States and conformations

All results from a given calculation for B₂H₆ (Diborane)