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	hartrees
Energy at 0K	-53.074418
Energy at 298.15K	-53.080324
HF Energy	-52.815781
Nuclear repulsion energy	31.661835

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2634	2527	0.00
2	A_g	2197	2108	0.00
3	A_g	1210	1161	0.00
4	A_g	812	779	0.00
5	A_u	837	803	0.00
6	B_1g	2715	2605	0.00
7	B_1g	935	897	0.00
8	B_1u	2017	1935	18.59
9	B_1u	999	959	20.37
10	B_2g	1886	1809	0.00
11	B_2g	878	842	0.00
12	B_2u	2728	2617	182.82
13	B_2u	987	947	1.87
14	B_2u	365	350	14.24
15	B_3g	1066	1023	0.00
16	B_3u	2617	2510	154.58
17	B_3u	1756	1685	549.55
18	B_3u	1194	1145	89.44

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	0.985
H4	0.000	0.000	-0.985
H5	1.476	1.056	0.000
H6	1.476	-1.056	0.000
H7	-1.476	1.056	0.000
H8	-1.476	-1.056	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7922	1.3316	1.3316	1.2046	1.2046	2.5965	2.5965
B2	1.7922		1.3316	1.3316	2.5965	2.5965	1.2046	1.2046
H3	1.3316	1.3316		1.9701	2.0649	2.0649	2.0649	2.0649
H4	1.3316	1.3316	1.9701		2.0649	2.0649	2.0649	2.0649
H5	1.2046	2.5965	2.0649	2.0649		2.1115	2.9521	3.6296
H6	1.2046	2.5965	2.0649	2.0649	2.1115		3.6296	2.9521
H7	2.5965	1.2046	2.0649	2.0649	2.9521	3.6296		2.1115
H8	2.5965	1.2046	2.0649	2.0649	3.6296	2.9521	2.1115

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.586	B1	H4	B2	84.586
H3	B1	H4	95.414	H3	B1	H5	108.905
H3	B1	H6	108.905	H3	B2	H4	95.414
H3	B2	H7	108.905	H3	B2	H8	108.905
H4	B1	H5	108.905	H4	B1	H6	108.905
H4	B2	H7	108.905	H4	B2	H8	108.905
H5	B1	H6	122.436	H7	B2	H8	122.436

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: QCISD/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: QCISD/cc-pVDZ

States and conformations

All results from a given calculation for B₂H₆ (Diborane)