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	hartrees
Energy at 0K	-8.815518
Energy at 298.15K	-8.821511
HF Energy	-8.815518
Nuclear repulsion energy	18.665174

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	2737	2458	0.00	224.69	0.15	0.27
2	A_g	2209	1984	0.00	71.62	0.20	0.34
3	A_g	1266	1137	0.00	14.59	0.75	0.86
4	A_g	826	742	0.00	19.62	0.33	0.49
5	A_u	877	788	0.00	0.00	0.47	0.64
6	B_1g	2803	2517	0.00	102.53	0.75	0.86
7	B_1g	982	882	0.00	4.16	0.75	0.86
8	B_1u	1995	1791	132.83	0.00	0.00	0.00
9	B_1u	1060	952	10.73	0.00	0.00	0.00
10	B_2g	1889	1697	0.00	11.62	0.75	0.86
11	B_2g	860	772	0.00	0.11	0.75	0.86
12	B_2u	2821	2533	364.54	0.00	0.00	0.00
13	B_2u	1110	997	14.01	0.00	0.00	0.00
14	B_2u	400	360	10.81	0.00	0.00	0.00
15	B_3g	1196	1074	0.00	13.65	0.75	0.86
16	B_3u	2710	2433	244.84	0.00	0.00	0.00
17	B_3u	1822	1636	995.20	0.00	0.00	0.00
18	B_3u	1239	1113	147.11	0.00	0.00	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	0.970
H4	0.000	0.000	-0.970
H5	1.476	1.046	0.000
H6	1.476	-1.046	0.000
H7	-1.476	1.046	0.000
H8	-1.476	-1.046	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.8163	1.3288	1.3288	1.1905	1.1905	2.6039	2.6039
B2	1.8163		1.3288	1.3288	2.6039	2.6039	1.1905	1.1905
H3	1.3288	1.3288		1.9401	2.0530	2.0530	2.0530	2.0530
H4	1.3288	1.3288	1.9401		2.0530	2.0530	2.0530	2.0530
H5	1.1905	2.6039	2.0530	2.0530		2.0924	2.9526	3.6188
H6	1.1905	2.6039	2.0530	2.0530	2.0924		3.6188	2.9526
H7	2.6039	1.1905	2.0530	2.0530	2.9526	3.6188		2.0924
H8	2.6039	1.1905	2.0530	2.0530	3.6188	2.9526	2.0924

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	86.225	B1	H4	B2	86.225
H3	B1	H4	93.775	H3	B1	H5	109.035
H3	B1	H6	109.035	H3	B2	H4	93.775
H3	B2	H7	109.035	H3	B2	H8	109.035
H4	B1	H5	109.035	H4	B1	H6	109.035
H4	B2	H7	109.035	H4	B2	H8	109.035
H5	B1	H6	122.992	H7	B2	H8	122.992

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: HF/CEP-31G*

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	-0.330
2	B	-0.330
3	H	0.129
4	H	0.129
5	H	0.100
6	H	0.100
7	H	0.100
8	H	0.100

<r²>	30.442
(<r²>)^1/2	5.517

All results from a given calculation for B2H6 (Diborane)

using model chemistry: HF/CEP-31G*

States and conformations

All results from a given calculation for B₂H₆ (Diborane)