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	hartrees
Energy at 0K	-53.249073
Energy at 298.15K	-53.254937
HF Energy	-53.249073
Nuclear repulsion energy	32.251440

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	2633	2524	0.00	311.53	0.06	0.12
2	A_g	2199	2108	0.00	85.78	0.05	0.09
3	A_g	1195	1146	0.00	6.48	0.65	0.79
4	A_g	817	783	0.00	18.17	0.14	0.25
5	A_u	855	819	0.00	0.00	0.00	0.00
6	B_1g	2710	2597	0.00	118.31	0.75	0.86
7	B_1g	929	890	0.00	0.52	0.75	0.86
8	B_1u	2044	1959	5.34	0.00	0.00	0.00
9	B_1u	985	944	22.42	0.00	0.00	0.00
10	B_2g	1906	1827	0.00	3.33	0.75	0.86
11	B_2g	900	862	0.00	0.00	0.75	0.86
12	B_2u	2725	2612	169.63	0.00	0.00	0.00
13	B_2u	933	894	0.17	0.00	0.00	0.00
14	B_2u	332	318	16.19	0.00	0.00	0.00
15	B_3g	1020	977	0.00	5.90	0.75	0.86
16	B_3u	2619	2510	146.54	0.00	0.00	0.00
17	B_3u	1746	1673	416.30	0.00	0.00	0.00
18	B_3u	1186	1137	67.24	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.875	0.000	0.000
B2	-0.875	0.000	0.000
H3	0.000	0.000	0.977
H4	0.000	0.000	-0.977
H5	1.450	1.036	0.000
H6	1.450	-1.036	0.000
H7	-1.450	1.036	0.000
H8	-1.450	-1.036	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7493	1.3110	1.3110	1.1851	1.1851	2.5451	2.5451
B2	1.7493		1.3110	1.3110	2.5451	2.5451	1.1851	1.1851
H3	1.3110	1.3110		1.9531	2.0321	2.0321	2.0321	2.0321
H4	1.3110	1.3110	1.9531		2.0321	2.0321	2.0321	2.0321
H5	1.1851	2.5451	2.0321	2.0321		2.0721	2.9000	3.5643
H6	1.1851	2.5451	2.0321	2.0321	2.0721		3.5643	2.9000
H7	2.5451	1.1851	2.0321	2.0321	2.9000	3.5643		2.0721
H8	2.5451	1.1851	2.0321	2.0321	3.5643	2.9000	2.0721

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	83.700	B1	H4	B2	83.700
H3	B1	H4	96.300	H3	B1	H5	108.900
H3	B1	H6	108.900	H3	B2	H4	96.300
H3	B2	H7	108.900	H3	B2	H8	108.900
H4	B1	H5	108.900	H4	B1	H6	108.900
H4	B2	H7	108.900	H4	B2	H8	108.900
H5	B1	H6	121.910	H7	B2	H8	121.910

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: B1B95/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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Number	Element	Mulliken
1	B	-0.269
2	B	-0.269
3	H	0.286
4	H	0.286
5	H	-0.008
6	H	-0.008
7	H	-0.008
8	H	-0.008

<r²>	32.950
(<r²>)^1/2	5.740

All results from a given calculation for B2H6 (Diborane)

using model chemistry: B1B95/aug-cc-pVTZ

States and conformations

All results from a given calculation for B₂H₆ (Diborane)