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	hartrees
Energy at 0K	-52.937677
Energy at 298.15K	-52.943620
HF Energy	-52.774911
Nuclear repulsion energy	31.807971

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2644	2644	0.00
2	A_g	2183	2183	0.00
3	A_g	1225	1225	0.00
4	A_g	810	810	0.00
5	A_u	860	860	0.00
6	B_1g	2729	2729	0.00
7	B_1g	962	962	0.00
8	B_1u	1954	1954	25.68
9	B_1u	990	990	15.68
10	B_2g	1873	1873	0.00
11	B_2g	811	811	0.00
12	B_2u	2741	2741	180.74
13	B_2u	1033	1033	5.91
14	B_2u	414	414	9.23
15	B_3g	1058	1058	0.00
16	B_3u	2630	2630	140.55
17	B_3u	1752	1752	569.24
18	B_3u	1223	1223	88.81

Atom	x (Å)	y (Å)	z (Å)
B1	0.895	0.000	0.000
B2	-0.895	0.000	0.000
H3	0.000	0.000	0.976
H4	0.000	0.000	-0.976
H5	1.478	1.044	0.000
H6	1.478	-1.044	0.000
H7	-1.478	1.044	0.000
H8	-1.478	-1.044	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7894	1.3241	1.3241	1.1957	1.1957	2.5923	2.5923
B2	1.7894		1.3241	1.3241	2.5923	2.5923	1.1957	1.1957
H3	1.3241	1.3241		1.9522	2.0560	2.0560	2.0560	2.0560
H4	1.3241	1.3241	1.9522		2.0560	2.0560	2.0560	2.0560
H5	1.1957	2.5923	2.0560	2.0560		2.0872	2.9565	3.6190
H6	1.1957	2.5923	2.0560	2.0560	2.0872		3.6190	2.9565
H7	2.5923	1.1957	2.0560	2.0560	2.9565	3.6190		2.0872
H8	2.5923	1.1957	2.0560	2.0560	3.6190	2.9565	2.0872

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	85.019	B1	H4	B2	85.019
H3	B1	H4	94.981	H3	B1	H5	109.255
H3	B1	H6	109.255	H3	B2	H4	94.981
H3	B2	H7	109.255	H3	B2	H8	109.255
H4	B1	H5	109.255	H4	B1	H6	109.255
H4	B2	H7	109.255	H4	B2	H8	109.255
H5	B1	H6	121.577	H7	B2	H8	121.577

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: MP3=FULL/6-31G

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/6-31G

States and conformations

All results from a given calculation for B₂H₆ (Diborane)