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	hartrees
Energy at 0K	-52.817242
Energy at 298.15K	-52.823258
HF Energy	-52.817242
Nuclear repulsion energy	31.812117

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	2697	2456	0.00	304.20	0.06	0.12
2	A_g	2227	2028	0.00	85.92	0.06	0.12
3	A_g	1279	1165	0.00	4.59	0.73	0.84
4	A_g	820	746	0.00	20.67	0.14	0.25
5	A_u	876	797	0.00	0.00	0.16	0.28
6	B_1g	2768	2520	0.00	110.47	0.75	0.86
7	B_1g	981	893	0.00	0.47	0.75	0.86
8	B_1u	2007	1828	40.50	0.00	0.00	0.00
9	B_1u	1050	956	25.92	0.00	0.00	0.00
10	B_2g	1885	1717	0.00	4.30	0.75	0.86
11	B_2g	882	803	0.00	0.23	0.75	0.86
12	B_2u	2786	2537	249.70	0.00	0.00	0.00
13	B_2u	1076	980	3.98	0.00	0.72	0.84
14	B_2u	401	365	14.79	0.00	0.00	0.00
15	B_3g	1145	1042	0.00	6.32	0.75	0.86
16	B_3u	2678	2438	188.91	0.00	0.00	0.00
17	B_3u	1771	1613	750.82	0.00	0.00	0.00
18	B_3u	1257	1145	126.06	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.895	0.000	0.000
B2	-0.895	0.000	0.000
H3	0.000	0.000	0.981
H4	0.000	0.000	-0.981
H5	1.472	1.044	0.000
H6	1.472	-1.044	0.000
H7	-1.472	1.044	0.000
H8	-1.472	-1.044	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7908	1.3282	1.3282	1.1925	1.1925	2.5873	2.5873
B2	1.7908		1.3282	1.3282	2.5873	2.5873	1.1925	1.1925
H3	1.3282	1.3282		1.9619	2.0539	2.0539	2.0539	2.0539
H4	1.3282	1.3282	1.9619		2.0539	2.0539	2.0539	2.0539
H5	1.1925	2.5873	2.0539	2.0539		2.0877	2.9440	3.6091
H6	1.1925	2.5873	2.0539	2.0539	2.0877		3.6091	2.9440
H7	2.5873	1.1925	2.0539	2.0539	2.9440	3.6091		2.0877
H8	2.5873	1.1925	2.0539	2.0539	3.6091	2.9440	2.0877

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.778	B1	H4	B2	84.778
H3	B1	H4	95.222	H3	B1	H5	109.024
H3	B1	H6	109.024	H3	B2	H4	95.222
H3	B2	H7	109.024	H3	B2	H8	109.024
H4	B1	H5	109.024	H4	B1	H6	109.024
H4	B2	H7	109.024	H4	B2	H8	109.024
H5	B1	H6	122.171	H7	B2	H8	122.171

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: HF/aug-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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Number	Element	Mulliken
1	B	-0.822
2	B	-0.822
3	H	0.208
4	H	0.208
5	H	0.307
6	H	0.307
7	H	0.307
8	H	0.307

<r²>	33.910
(<r²>)^1/2	5.823

All results from a given calculation for B2H6 (Diborane)

using model chemistry: HF/aug-cc-pVDZ

States and conformations

All results from a given calculation for B₂H₆ (Diborane)