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	hartrees
Energy at 0K	-53.283721
Energy at 298.15K	-53.289586
HF Energy	-53.283721
Nuclear repulsion energy	32.203380

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	2625	2515	0.00	306.51	0.06	0.12
2	A_g	2192	2100	0.00	85.25	0.05	0.09
3	A_g	1196	1146	0.00	6.25	0.64	0.78
4	A_g	818	784	0.00	18.38	0.14	0.25
5	A_u	852	816	0.00	0.00	0.00	0.00
6	B_1g	2701	2588	0.00	115.54	0.75	0.86
7	B_1g	934	894	0.00	0.43	0.75	0.86
8	B_1u	2033	1948	4.69	0.00	0.00	0.00
9	B_1u	985	943	21.50	0.00	0.75	0.86
10	B_2g	1889	1810	0.00	3.51	0.75	0.86
11	B_2g	899	861	0.00	0.03	0.75	0.86
12	B_2u	2717	2603	161.32	0.00	0.00	0.00
13	B_2u	926	887	0.05	0.00	0.00	0.00
14	B_2u	337	323	17.14	0.00	0.00	0.00
15	B_3g	1004	962	0.00	5.66	0.75	0.86
16	B_3u	2611	2501	142.13	0.00	0.00	0.00
17	B_3u	1722	1650	417.67	0.00	0.00	0.00
18	B_3u	1187	1137	63.95	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.874	0.000	0.000
B2	-0.874	0.000	0.000
H3	0.000	0.000	0.980
H4	0.000	0.000	-0.980
H5	1.453	1.038	0.000
H6	1.453	-1.038	0.000
H7	-1.453	1.038	0.000
H8	-1.453	-1.038	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7490	1.3135	1.3135	1.1880	1.1880	2.5481	2.5481
B2	1.7490		1.3135	1.3135	2.5481	2.5481	1.1880	1.1880
H3	1.3135	1.3135		1.9601	2.0366	2.0366	2.0366	2.0366
H4	1.3135	1.3135	1.9601		2.0366	2.0366	2.0366	2.0366
H5	1.1880	2.5481	2.0366	2.0366		2.0755	2.9055	3.5707
H6	1.1880	2.5481	2.0366	2.0366	2.0755		3.5707	2.9055
H7	2.5481	1.1880	2.0366	2.0366	2.9055	3.5707		2.0755
H8	2.5481	1.1880	2.0366	2.0366	3.5707	2.9055	2.0755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	83.486	B1	H4	B2	83.486
H3	B1	H4	96.514	H3	B1	H5	108.910
H3	B1	H6	108.910	H3	B2	H4	96.514
H3	B2	H7	108.910	H3	B2	H8	108.910
H4	B1	H5	108.910	H4	B1	H6	108.910
H4	B2	H7	108.910	H4	B2	H8	108.910
H5	B1	H6	121.744	H7	B2	H8	121.744

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: mPW1PW91/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	-0.219
2	B	-0.219
3	H	0.148
4	H	0.148
5	H	0.035
6	H	0.035
7	H	0.035
8	H	0.035

<r²>	33.003
(<r²>)^1/2	5.745

All results from a given calculation for B2H6 (Diborane)

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

All results from a given calculation for B₂H₆ (Diborane)