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	hartrees
Energy at 0K	-9.148182
Energy at 298.15K	-9.154051
HF Energy	-9.148182
Nuclear repulsion energy	18.564176

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	2621	2621	0.00	299.65	0.12	0.21
2	A_g	2112	2112	0.00	101.71	0.10	0.17
3	A_g	1163	1163	0.00	14.64	0.72	0.84
4	A_g	782	782	0.00	23.19	0.24	0.39
5	A_u	844	844	0.00	0.00	0.06	0.00
6	B_1g	2720	2720	0.00	116.55	0.75	0.86
7	B_1g	925	925	0.00	4.08	0.75	0.86
8	B_1u	1969	1969	13.31	0.00	0.00	0.00
9	B_1u	1003	1003	7.22	0.00	0.75	0.00
10	B_2g	1837	1837	0.00	8.15	0.75	0.86
11	B_2g	895	895	0.00	7.04	0.75	0.86
12	B_2u	2733	2733	226.48	0.00	0.00	0.00
13	B_2u	941	941	0.68	0.00	0.00	0.00
14	B_2u	348	348	13.78	0.00	0.00	0.00
15	B_3g	1048	1048	0.00	48.34	0.75	0.86
16	B_3u	2601	2601	159.08	0.00	0.00	0.00
17	B_3u	1660	1660	596.17	0.00	0.75	0.00
18	B_3u	1152	1152	76.63	0.00	0.75	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.908	0.000	0.000
B2	-0.908	0.000	0.000
H3	0.000	0.000	0.994
H4	0.000	0.000	-0.994
H5	1.478	1.049	0.000
H6	1.478	-1.049	0.000
H7	-1.478	1.049	0.000
H8	-1.478	-1.049	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.8158	1.3463	1.3463	1.1938	1.1938	2.6062	2.6062
B2	1.8158		1.3463	1.3463	2.6062	2.6062	1.1938	1.1938
H3	1.3463	1.3463		1.9883	2.0671	2.0671	2.0671	2.0671
H4	1.3463	1.3463	1.9883		2.0671	2.0671	2.0671	2.0671
H5	1.1938	2.6062	2.0671	2.0671		2.0978	2.9558	3.6246
H6	1.1938	2.6062	2.0671	2.0671	2.0978		3.6246	2.9558
H7	2.6062	1.1938	2.0671	2.0671	2.9558	3.6246		2.0978
H8	2.6062	1.1938	2.0671	2.0671	3.6246	2.9558	2.0978

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.807	B1	H4	B2	84.807
H3	B1	H4	95.193	H3	B1	H5	108.783
H3	B1	H6	108.783	H3	B2	H4	95.193
H3	B2	H7	108.783	H3	B2	H8	108.783
H4	B1	H5	108.783	H4	B1	H6	108.783
H4	B2	H7	108.783	H4	B2	H8	108.783
H5	B1	H6	122.958	H7	B2	H8	122.958

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: wB97X-D/CEP-121G

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	-0.161
2	B	-0.161
3	H	0.076
4	H	0.076
5	H	0.042
6	H	0.042
7	H	0.042
8	H	0.042

<r²>	30.685
(<r²>)^1/2	5.539

All results from a given calculation for B2H6 (Diborane)

using model chemistry: wB97X-D/CEP-121G

States and conformations

All results from a given calculation for B₂H₆ (Diborane)