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	hartrees
Energy at 0K	-51.854416
Energy at 298.15K	-51.857097
HF Energy	-51.609514
Nuclear repulsion energy	24.858670

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	2878	2878
2	A₁	2185	2185
3	A₁	1368	1368
4	A₁	1144	1144
5	A₁	709	709
6	A₂	1380	1380
7	A₂	529	529
8	B₁	2190	2190
9	B₁	791	791
10	B₂	2835	2835
11	B₂	1443	1443
12	B₂	383	383

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.735	-0.115
B2	0.000	-0.735	-0.115
H3	0.902	0.000	0.542
H4	-0.902	0.000	0.542
H5	0.000	1.897	0.035
H6	0.000	-1.897	0.035

	B1	B2	H3	H4	H5	H6
B1		1.4696	1.3361	1.3361	1.1720	2.6362
B2	1.4696		1.3361	1.3361	2.6362	1.1720
H3	1.3361	1.3361		1.8038	2.1607	2.1607
H4	1.3361	1.3361	1.8038		2.1607	2.1607
H5	1.1720	2.6362	2.1607	2.1607		3.7942
H6	2.6362	1.1720	2.1607	2.1607	3.7942

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	56.635	B1	B2	H4	56.635
B1	B2	H6	172.610	B1	H3	B2	66.730
B1	H4	B2	66.730	B2	B1	H3	56.635
B2	B1	H4	56.635	B2	B1	H5	172.610
H3	B1	H4	84.915	H3	B1	H5	118.826
H3	B2	H4	84.915	H3	B2	H6	118.826
H4	B1	H5	118.826	H4	B2	H6	118.826

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

using model chemistry: QCISD(TQ)=FULL/6-31+G**

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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