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	hartrees
Energy at 0K	-53.169187
Energy at 298.15K	-53.175097
HF Energy	-53.169187
Nuclear repulsion energy	32.019864

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	2660	2543	0.00	221.31	0.12	0.22
2	A_g	2198	2101	0.00	97.61	0.09	0.16
3	A_g	1200	1147	0.00	17.23	0.72	0.84
4	A_g	817	781	0.00	17.76	0.22	0.36
5	A_u	870	832	0.00	0.00	0.00	0.00
6	B_1g	2745	2624	0.00	103.23	0.75	0.86
7	B_1g	953	911	0.00	1.95	0.75	0.86
8	B_1u	2010	1922	12.39	0.00	0.00	0.00
9	B_1u	1002	958	9.67	0.00	0.00	0.00
10	B_2g	1871	1788	0.00	6.02	0.75	0.86
11	B_2g	902	862	0.00	5.48	0.75	0.86
12	B_2u	2760	2638	173.16	0.00	0.00	0.00
13	B_2u	959	917	0.49	0.00	0.00	0.00
14	B_2u	369	353	10.83	0.00	0.00	0.00
15	B_3g	1042	996	0.00	44.93	0.75	0.86
16	B_3u	2645	2528	136.86	0.00	0.00	0.00
17	B_3u	1706	1630	453.02	0.00	0.00	0.00
18	B_3u	1203	1150	65.09	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.883	0.000	0.000
B2	-0.883	0.000	0.000
H3	0.000	0.000	0.981
H4	0.000	0.000	-0.981
H5	1.465	1.039	0.000
H6	1.465	-1.039	0.000
H7	-1.465	1.039	0.000
H8	-1.465	-1.039	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7670	1.3204	1.3204	1.1903	1.1903	2.5676	2.5676
B2	1.7670		1.3204	1.3204	2.5676	2.5676	1.1903	1.1903
H3	1.3204	1.3204		1.9625	2.0462	2.0462	2.0462	2.0462
H4	1.3204	1.3204	1.9625		2.0462	2.0462	2.0462	2.0462
H5	1.1903	2.5676	2.0462	2.0462		2.0776	2.9293	3.5913
H6	1.1903	2.5676	2.0462	2.0462	2.0776		3.5913	2.9293
H7	2.5676	1.1903	2.0462	2.0462	2.9293	3.5913		2.0776
H8	2.5676	1.1903	2.0462	2.0462	3.5913	2.9293	2.0776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	83.999	B1	H4	B2	83.999
H3	B1	H4	96.001	H3	B1	H5	109.068
H3	B1	H6	109.068	H3	B2	H4	96.001
H3	B2	H7	109.068	H3	B2	H8	109.068
H4	B1	H5	109.068	H4	B1	H6	109.068
H4	B2	H7	109.068	H4	B2	H8	109.068
H5	B1	H6	121.550	H7	B2	H8	121.550

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: PBE1PBE/6-31G

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	-0.105
2	B	-0.105
3	H	0.057
4	H	0.057
5	H	0.024
6	H	0.024
7	H	0.024
8	H	0.024

<r²>	33.249
(<r²>)^1/2	5.766

All results from a given calculation for B2H6 (Diborane)

using model chemistry: PBE1PBE/6-31G

States and conformations

All results from a given calculation for B₂H₆ (Diborane)