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	hartrees
Energy at 0K	-53.100328
Energy at 298.15K	-53.106263
HF Energy	-52.832491
Nuclear repulsion energy	32.112968

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2660	2539
2	A_g	2213	2113
3	A_g	1233	1177
4	A_g	819	782
5	A_u	859	819
6	B_1g	2739	2614
7	B_1g	958	914
8	B_1u	2030	1937	14.63
9	B_1u	1008	962	23.23
10	B_2g	1916	1828
11	B_2g	862	823
12	B_2u	2753	2628	182.40
13	B_2u	1009	963	3.09
14	B_2u	373	356	14.21
15	B_3g	1067	1018
16	B_3u	2644	2523	146.32
17	B_3u	1783	1702	535.30
18	B_3u	1220	1165	91.49

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	0.973
H4	0.000	0.000	-0.973
H5	1.457	1.039	0.000
H6	1.457	-1.039	0.000
H7	-1.457	1.039	0.000
H8	-1.457	-1.039	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7659	1.3136	1.3136	1.1874	1.1874	2.5607	2.5607
B2	1.7659		1.3136	1.3136	2.5607	2.5607	1.1874	1.1874
H3	1.3136	1.3136		1.9452	2.0371	2.0371	2.0371	2.0371
H4	1.3136	1.3136	1.9452		2.0371	2.0371	2.0371	2.0371
H5	1.1874	2.5607	2.0371	2.0371		2.0783	2.9149	3.5800
H6	1.1874	2.5607	2.0371	2.0371	2.0783		3.5800	2.9149
H7	2.5607	1.1874	2.0371	2.0371	2.9149	3.5800		2.0783
H8	2.5607	1.1874	2.0371	2.0371	3.5800	2.9149	2.0783

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.468	B1	H4	B2	84.468
H3	B1	H4	95.532	H3	B1	H5	108.979
H3	B1	H6	108.979	H3	B2	H4	95.532
H3	B2	H7	108.979	H3	B2	H8	108.979
H4	B1	H5	108.979	H4	B1	H6	108.979
H4	B2	H7	108.979	H4	B2	H8	108.979
H5	B1	H6	122.125	H7	B2	H8	122.125

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: CCSD/TZVP

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: CCSD/TZVP

States and conformations

All results from a given calculation for B₂H₆ (Diborane)