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	hartrees
Energy at 0K	-53.111477
Energy at 298.15K	-53.117455
HF Energy	-52.836093
Nuclear repulsion energy	32.227911

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2677	2677	0.00
2	A_g	2229	2229	0.00
3	A_g	1244	1244	0.00
4	A_g	831	831	0.00
5	A_u	873	873	0.00
6	B_1g	2752	2752	0.00
7	B_1g	964	964	0.00
8	B_1u	2042	2042	15.10
9	B_1u	1022	1022	26.64
10	B_2g	1925	1925	0.00
11	B_2g	915	915	0.00
12	B_2u	2767	2767	184.79
13	B_2u	1019	1019	1.45
14	B_2u	387	387	16.02
15	B_3g	1101	1101	0.00
16	B_3u	2660	2660	154.42
17	B_3u	1785	1785	541.74
18	B_3u	1231	1231	85.06

Atom	x (Å)	y (Å)	z (Å)
B1	0.879	0.000	0.000
B2	-0.879	0.000	0.000
H3	0.000	0.000	0.972
H4	0.000	0.000	-0.972
H5	1.452	1.036	0.000
H6	1.452	-1.036	0.000
H7	-1.452	1.036	0.000
H8	-1.452	-1.036	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7573	1.3099	1.3099	1.1837	1.1837	2.5503	2.5503
B2	1.7573		1.3099	1.3099	2.5503	2.5503	1.1837	1.1837
H3	1.3099	1.3099		1.9431	2.0309	2.0309	2.0309	2.0309
H4	1.3099	1.3099	1.9431		2.0309	2.0309	2.0309	2.0309
H5	1.1837	2.5503	2.0309	2.0309		2.0712	2.9038	3.5668
H6	1.1837	2.5503	2.0309	2.0309	2.0712		3.5668	2.9038
H7	2.5503	1.1837	2.0309	2.0309	2.9038	3.5668		2.0712
H8	2.5503	1.1837	2.0309	2.0309	3.5668	2.9038	2.0712

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.251	B1	H4	B2	84.251
H3	B1	H4	95.749	H3	B1	H5	108.956
H3	B1	H6	108.956	H3	B2	H4	95.749
H3	B2	H7	108.956	H3	B2	H8	108.956
H4	B1	H5	108.956	H4	B1	H6	108.956
H4	B2	H7	108.956	H4	B2	H8	108.956
H5	B1	H6	122.067	H7	B2	H8	122.067

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: CISD/Def2TZVPP

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/Def2TZVPP

States and conformations

All results from a given calculation for B₂H₆ (Diborane)