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	hartrees
Energy at 0K	-51.446543
Energy at 298.15K	-51.448899
HF Energy	-51.291943
Nuclear repulsion energy	24.499634

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	2850	2764
2	A₁	2006	1946
3	A₁	1338	1297
4	A₁	1131	1097
5	A₁	684	663
6	A₂	1245	1207
7	A₂	453	439
8	B₁	1973	1913
9	B₁	781	757
10	B₂	2806	2722
11	B₂	1285	1246
12	B₂	197	191

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.742	-0.116
B2	0.000	-0.742	-0.116
H3	0.927	0.000	0.566
H4	-0.927	0.000	0.566
H5	0.000	1.916	0.013
H6	0.000	-1.916	0.013

	B1	B2	H3	H4	H5	H6
B1		1.4843	1.3691	1.3691	1.1807	2.6611
B2	1.4843		1.3691	1.3691	2.6611	1.1807
H3	1.3691	1.3691		1.8541	2.1989	2.1989
H4	1.3691	1.3691	1.8541		2.1989	2.1989
H5	1.1807	2.6611	2.1989	2.1989		3.8317
H6	2.6611	1.1807	2.1989	2.1989	3.8317

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.174	B1	B2	H4	57.174
B1	B2	H6	173.739	B1	H3	B2	65.651
B1	H4	B2	65.651	B2	B1	H3	57.174
B2	B1	H4	57.174	B2	B1	H5	173.739
H3	B1	H4	85.235	H3	B1	H5	118.985
H3	B2	H4	85.235	H3	B2	H6	118.985
H4	B1	H5	118.985	H4	B2	H6	118.985

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

using model chemistry: MP4/3-21G

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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