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	hartrees
Energy at 0K	-53.083943
Energy at 298.15K	-53.089875
HF Energy	-52.817818
Nuclear repulsion energy	31.837882

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2638	2638	0.00
2	A_g	2188	2188	0.00
3	A_g	1206	1206	0.00
4	A_g	817	817	0.00
5	A_u	849	849	0.00
6	B_1g	2718	2718	0.00
7	B_1g	938	938	0.00
8	B_1u	2009	2009	13.16
9	B_1u	998	998	26.08
10	B_2g	1906	1906	0.00
11	B_2g	896	896	0.00
12	B_2u	2733	2733	178.01
13	B_2u	975	975	2.08
14	B_2u	374	374	15.47
15	B_3g	1072	1072	0.00
16	B_3u	2623	2623	149.11
17	B_3u	1760	1760	536.45
18	B_3u	1194	1194	84.97

Atom	x (Å)	y (Å)	z (Å)
B1	0.891	0.000	0.000
B2	-0.891	0.000	0.000
H3	0.000	0.000	0.980
H4	0.000	0.000	-0.980
H5	1.468	1.050	0.000
H6	1.468	-1.050	0.000
H7	-1.468	1.050	0.000
H8	-1.468	-1.050	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7822	1.3242	1.3242	1.1980	1.1980	2.5821	2.5821
B2	1.7822		1.3242	1.3242	2.5821	2.5821	1.1980	1.1980
H3	1.3242	1.3242		1.9592	2.0535	2.0535	2.0535	2.0535
H4	1.3242	1.3242	1.9592		2.0535	2.0535	2.0535	2.0535
H5	1.1980	2.5821	2.0535	2.0535		2.1000	2.9358	3.6096
H6	1.1980	2.5821	2.0535	2.0535	2.1000		3.6096	2.9358
H7	2.5821	1.1980	2.0535	2.0535	2.9358	3.6096		2.1000
H8	2.5821	1.1980	2.0535	2.0535	3.6096	2.9358	2.1000

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.582	B1	H4	B2	84.582
H3	B1	H4	95.418	H3	B1	H5	108.905
H3	B1	H6	108.905	H3	B2	H4	95.418
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	122.432	H7	B2	H8	122.432

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: MP3=FULL/daug-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=FULL/daug-cc-pVDZ

States and conformations

All results from a given calculation for B₂H₆ (Diborane)