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	hartrees
Energy at 0K	-53.110381
Energy at 298.15K	-53.116363
HF Energy	-52.836081
Nuclear repulsion energy	32.238252

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2680	2680	0.00
2	A_g	2231	2231	0.00
3	A_g	1246	1246	0.00
4	A_g	833	833	0.00
5	A_u	874	874	0.00
6	B_1g	2756	2756	0.00
7	B_1g	965	965	0.00
8	B_1u	2046	2046	14.91
9	B_1u	1023	1023	26.64
10	B_2g	1929	1929	0.00
11	B_2g	917	917	0.00
12	B_2u	2771	2771	183.85
13	B_2u	1020	1020	1.45
14	B_2u	388	388	16.07
15	B_3g	1104	1104	0.00
16	B_3u	2664	2664	154.64
17	B_3u	1786	1786	547.13
18	B_3u	1233	1233	84.41

Atom	x (Å)	y (Å)	z (Å)
B1	0.878	0.000	0.000
B2	-0.878	0.000	0.000
H3	0.000	0.000	0.972
H4	0.000	0.000	-0.972
H5	1.451	1.035	0.000
H6	1.451	-1.035	0.000
H7	-1.451	1.035	0.000
H8	-1.451	-1.035	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7563	1.3097	1.3097	1.1834	1.1834	2.5492	2.5492
B2	1.7563		1.3097	1.3097	2.5492	2.5492	1.1834	1.1834
H3	1.3097	1.3097		1.9434	2.0304	2.0304	2.0304	2.0304
H4	1.3097	1.3097	1.9434		2.0304	2.0304	2.0304	2.0304
H5	1.1834	2.5492	2.0304	2.0304		2.0706	2.9028	3.5656
H6	1.1834	2.5492	2.0304	2.0304	2.0706		3.5656	2.9028
H7	2.5492	1.1834	2.0304	2.0304	2.9028	3.5656		2.0706
H8	2.5492	1.1834	2.0304	2.0304	3.5656	2.9028	2.0706

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.208	B1	H4	B2	84.208
H3	B1	H4	95.792	H3	B1	H5	108.953
H3	B1	H6	108.953	H3	B2	H4	95.792
H3	B2	H7	108.953	H3	B2	H8	108.953
H4	B1	H5	108.953	H4	B1	H6	108.953
H4	B2	H7	108.953	H4	B2	H8	108.953
H5	B1	H6	122.051	H7	B2	H8	122.051

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: CID/Def2TZVPP

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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All results from a given calculation for B2H6 (Diborane)

using model chemistry: CID/Def2TZVPP

States and conformations

All results from a given calculation for B₂H₆ (Diborane)