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	hartrees
Energy at 0K	-52.653757
Energy at 298.15K	-52.659711
HF Energy	-52.497439
Nuclear repulsion energy	31.911881

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2666	2491	0.00
2	A_g	2196	2052	0.00
3	A_g	1227	1147	0.00
4	A_g	813	760	0.00
5	A_u	881	823	0.00
6	B_1g	2754	2574	0.00
7	B_1g	928	867	0.00
8	B_1u	1953	1825	28.63
9	B_1u	992	927	14.90
10	B_2g	1891	1767	0.00
11	B_2g	816	763	0.00
12	B_2u	2764	2583	134.59
13	B_2u	1038	970	5.09
14	B_2u	416	389	8.36
15	B_3g	1114	1041	0.00
16	B_3u	2652	2478	115.79
17	B_3u	1782	1666	569.50
18	B_3u	1226	1146	82.53

Atom	x (Å)	y (Å)	z (Å)
B1	0.890	0.000	0.000
B2	-0.890	0.000	0.000
H3	0.000	0.000	0.975
H4	0.000	0.000	-0.975
H5	1.468	1.046	0.000
H6	1.468	-1.046	0.000
H7	-1.468	1.046	0.000
H8	-1.468	-1.046	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7793	1.3198	1.3198	1.1950	1.1950	2.5792	2.5792
B2	1.7793		1.3198	1.3198	2.5792	2.5792	1.1950	1.1950
H3	1.3198	1.3198		1.9496	2.0491	2.0491	2.0491	2.0491
H4	1.3198	1.3198	1.9496		2.0491	2.0491	2.0491	2.0491
H5	1.1950	2.5792	2.0491	2.0491		2.0913	2.9362	3.6049
H6	1.1950	2.5792	2.0491	2.0491	2.0913		3.6049	2.9362
H7	2.5792	1.1950	2.0491	2.0491	2.9362	3.6049		2.0913
H8	2.5792	1.1950	2.0491	2.0491	3.6049	2.9362	2.0913

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.771	B1	H4	B2	84.771
H3	B1	H4	95.229	H3	B1	H5	109.046
H3	B1	H6	109.046	H3	B2	H4	95.229
H3	B2	H7	109.046	H3	B2	H8	109.046
H4	B1	H5	109.046	H4	B1	H6	109.046
H4	B2	H7	109.046	H4	B2	H8	109.046
H5	B1	H6	122.097	H7	B2	H8	122.097

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: CISD/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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All results from a given calculation for B2H6 (Diborane)

using model chemistry: CISD/3-21G*

States and conformations

All results from a given calculation for B₂H₆ (Diborane)