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	hartrees
Energy at 0K	-53.118409
Energy at 298.15K	-53.124367
HF Energy	-52.824196
Nuclear repulsion energy	32.213768

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2691	2534
2	A_g	2223	2093
3	A_g	1230	1158
4	A_g	838	789
5	A_u	873	822
6	B_1g	2774	2612
7	B_1g	950	894
8	B_1u	2054	1934	12.08
9	B_1u	1017	958	25.50
10	B_2g	1911	1800
11	B_2g	917	864
12	B_2u	2786	2623	131.87
13	B_2u	1001	943	0.42
14	B_2u	376	354	17.29
15	B_3g	1107	1042
16	B_3u	2677	2521	129.87
17	B_3u	1772	1668	483.60
18	B_3u	1216	1145	71.61

Atom	x (Å)	y (Å)	z (Å)
B1	0.877	0.000	0.000
B2	-0.877	0.000	0.000
H3	0.000	0.000	0.975
H4	0.000	0.000	-0.975
H5	1.450	1.038	0.000
H6	1.450	-1.038	0.000
H7	-1.450	1.038	0.000
H8	-1.450	-1.038	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7542	1.3115	1.3115	1.1859	1.1859	2.5485	2.5485
B2	1.7542		1.3115	1.3115	2.5485	2.5485	1.1859	1.1859
H3	1.3115	1.3115		1.9501	2.0327	2.0327	2.0327	2.0327
H4	1.3115	1.3115	1.9501		2.0327	2.0327	2.0327	2.0327
H5	1.1859	2.5485	2.0327	2.0327		2.0764	2.9006	3.5672
H6	1.1859	2.5485	2.0327	2.0327	2.0764		3.5672	2.9006
H7	2.5485	1.1859	2.0327	2.0327	2.9006	3.5672		2.0764
H8	2.5485	1.1859	2.0327	2.0327	3.5672	2.9006	2.0764

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	83.944	B1	H4	B2	83.944
H3	B1	H4	96.056	H3	B1	H5	108.859
H3	B1	H6	108.859	H3	B2	H4	96.056
H3	B2	H7	108.859	H3	B2	H8	108.859
H4	B1	H5	108.859	H4	B1	H6	108.859
H4	B2	H7	108.859	H4	B2	H8	108.859
H5	B1	H6	122.193	H7	B2	H8	122.193

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: CCSD=FULL/6-31G(2df,p)

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: CCSD=FULL/6-31G(2df,p)

States and conformations

All results from a given calculation for B₂H₆ (Diborane)