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	hartrees
Energy at 0K	-53.068070
Energy at 298.15K	-53.073979
HF Energy	-52.815838
Nuclear repulsion energy	31.683454

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2654	2515	0.00
2	A_g	2200	2086	0.00
3	A_g	1213	1150	0.00
4	A_g	815	773	0.00
5	A_u	841	797	0.00
6	B_1g	2738	2595	0.00
7	B_1g	937	888	0.00
8	B_1u	2025	1920	16.23
9	B_1u	1001	949	20.14
10	B_2g	1897	1798	0.00
11	B_2g	884	838	0.00
12	B_2u	2751	2607	176.96
13	B_2u	980	929	1.59
14	B_2u	365	346	14.41
15	B_3g	1065	1009	0.00
16	B_3u	2637	2500	152.57
17	B_3u	1756	1664	547.02
18	B_3u	1197	1135	86.95

Atom	x (Å)	y (Å)	z (Å)
B1	0.896	0.000	0.000
B2	-0.896	0.000	0.000
H3	0.000	0.000	0.986
H4	0.000	0.000	-0.986
H5	1.475	1.054	0.000
H6	1.475	-1.054	0.000
H7	-1.475	1.054	0.000
H8	-1.475	-1.054	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7912	1.3318	1.3318	1.2029	1.2029	2.5943	2.5943
B2	1.7912		1.3318	1.3318	2.5943	2.5943	1.2029	1.2029
H3	1.3318	1.3318		1.9712	2.0635	2.0635	2.0635	2.0635
H4	1.3318	1.3318	1.9712		2.0635	2.0635	2.0635	2.0635
H5	1.2029	2.5943	2.0635	2.0635		2.1086	2.9495	3.6257
H6	1.2029	2.5943	2.0635	2.0635	2.1086		3.6257	2.9495
H7	2.5943	1.2029	2.0635	2.0635	2.9495	3.6257		2.1086
H8	2.5943	1.2029	2.0635	2.0635	3.6257	2.9495	2.1086

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.522	B1	H4	B2	84.522
H3	B1	H4	95.478	H3	B1	H5	108.892
H3	B1	H6	108.892	H3	B2	H4	95.478
H3	B2	H7	108.892	H3	B2	H8	108.892
H4	B1	H5	108.892	H4	B1	H6	108.892
H4	B2	H7	108.892	H4	B2	H8	108.892
H5	B1	H6	122.439	H7	B2	H8	122.439

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: MP3/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/cc-pVDZ

States and conformations

All results from a given calculation for B₂H₆ (Diborane)