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	hartrees
Energy at 0K	-53.072364
Energy at 298.15K	-53.078277
HF Energy	-52.815856
Nuclear repulsion energy	31.720194

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2659	2500	0.00
2	A_g	2205	2074	0.00
3	A_g	1216	1143	0.00
4	A_g	818	769	0.00
5	A_u	843	792	0.00
6	B_1g	2743	2579	0.00
7	B_1g	938	882	0.00
8	B_1u	2031	1910	15.62
9	B_1u	1002	942	20.14
10	B_2g	1904	1790	0.00
11	B_2g	888	835	0.00
12	B_2u	2756	2591	175.90
13	B_2u	980	922	1.49
14	B_2u	366	344	14.55
15	B_3g	1067	1003	0.00
16	B_3u	2642	2485	152.65
17	B_3u	1760	1655	543.04
18	B_3u	1200	1128	85.10

Atom	x (Å)	y (Å)	z (Å)
B1	0.894	0.000	0.000
B2	-0.894	0.000	0.000
H3	0.000	0.000	0.985
H4	0.000	0.000	-0.985
H5	1.473	1.053	0.000
H6	1.473	-1.053	0.000
H7	-1.473	1.053	0.000
H8	-1.473	-1.053	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7882	1.3300	1.3300	1.2022	1.2022	2.5912	2.5912
B2	1.7882		1.3300	1.3300	2.5912	2.5912	1.2022	1.2022
H3	1.3300	1.3300		1.9691	2.0615	2.0615	2.0615	2.0615
H4	1.3300	1.3300	1.9691		2.0615	2.0615	2.0615	2.0615
H5	1.2022	2.5912	2.0615	2.0615		2.1069	2.9465	3.6223
H6	1.2022	2.5912	2.0615	2.0615	2.1069		3.6223	2.9465
H7	2.5912	1.2022	2.0615	2.0615	2.9465	3.6223		2.1069
H8	2.5912	1.2022	2.0615	2.0615	3.6223	2.9465	2.1069

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.486	B1	H4	B2	84.486
H3	B1	H4	95.514	H3	B1	H5	108.897
H3	B1	H6	108.897	H3	B2	H4	95.514
H3	B2	H7	108.897	H3	B2	H8	108.897
H4	B1	H5	108.897	H4	B1	H6	108.897
H4	B2	H7	108.897	H4	B2	H8	108.897
H5	B1	H6	122.401	H7	B2	H8	122.401

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: MP3=FULL/cc-pVDZ

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: MP3=FULL/cc-pVDZ

States and conformations

All results from a given calculation for B₂H₆ (Diborane)