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	hartrees
Energy at 0K	-51.891473
Energy at 298.15K
HF Energy	-51.626386
Nuclear repulsion energy	24.829451

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2835	2835	0.07
2	A₁	2130	2130	18.70
3	A₁	1361	1361	3.25
4	A₁	1124	1124	2.52
5	A₁	737	737	3.83
6	A₂	1326	1326	0.00
7	A₂	670	670	0.00
8	B₁	2129	2129	49.32
9	B₁	803	803	1.96
10	B₂	2796	2796	39.57
11	B₂	1403	1403	210.38
12	B₂	554	554	28.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.732	-0.115
B2	0.000	-0.732	-0.115
H3	0.899	0.000	0.567
H4	-0.899	0.000	0.567
H5	0.000	1.899	0.007
H6	0.000	-1.899	0.007

	B1	B2	H3	H4	H5	H6
B1		1.4645	1.3449	1.3449	1.1731	2.6341
B2	1.4645		1.3449	1.3449	2.6341	1.1731
H3	1.3449	1.3449		1.7976	2.1743	2.1743
H4	1.3449	1.3449	1.7976		2.1743	2.1743
H5	1.1731	2.6341	2.1743	2.1743		3.7981
H6	2.6341	1.1731	2.1743	2.1743	3.7981

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.012	B1	B2	H4	57.012
B1	B2	H6	174.042	B1	H3	B2	65.977
B1	H4	B2	65.977	B2	B1	H3	57.012
B2	B1	H4	57.012	B2	B1	H5	174.042
H3	B1	H4	83.872	H3	B1	H5	119.270
H3	B2	H4	83.872	H3	B2	H6	119.270
H4	B1	H5	119.270	H4	B2	H6	119.270

All results from a given calculation for HBHHBH (Diborane(4) C2V)

using model chemistry: CCSD/aug-cc-pCVTZ

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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