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	hartrees
Energy at 0K	-53.174240
Energy at 298.15K	-53.180208
HF Energy	-52.836018
Nuclear repulsion energy	32.274947

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2655	2655
2	A_g	2204	2204
3	A_g	1231	1231
4	A_g	828	828
5	A_u	870	870
6	B_1g	2725	2725
7	B_1g	957	957
8	B_1u	2019	2019	11.19
9	B_1u	1012	1012	25.31
10	B_2g	1904	1904
11	B_2g	914	914
12	B_2u	2739	2739	172.38
13	B_2u	1008	1008	0.94
14	B_2u	388	388	16.34
15	B_3g	1091	1091
16	B_3u	2639	2639	147.53
17	B_3u	1769	1769	500.04
18	B_3u	1220	1220	76.92

Atom	x (Å)	y (Å)	z (Å)
B1	0.876	0.000	0.000
B2	-0.876	0.000	0.000
H3	0.000	0.000	0.971
H4	0.000	0.000	-0.971
H5	1.450	1.035	0.000
H6	1.450	-1.035	0.000
H7	-1.450	1.035	0.000
H8	-1.450	-1.035	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7525	1.3076	1.3076	1.1835	1.1835	2.5459	2.5459
B2	1.7525		1.3076	1.3076	2.5459	2.5459	1.1835	1.1835
H3	1.3076	1.3076		1.9412	2.0287	2.0287	2.0287	2.0287
H4	1.3076	1.3076	1.9412		2.0287	2.0287	2.0287	2.0287
H5	1.1835	2.5459	2.0287	2.0287		2.0706	2.8993	3.5628
H6	1.1835	2.5459	2.0287	2.0287	2.0706		3.5628	2.8993
H7	2.5459	1.1835	2.0287	2.0287	2.8993	3.5628		2.0706
H8	2.5459	1.1835	2.0287	2.0287	3.5628	2.8993	2.0706

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.151	B1	H4	B2	84.151
H3	B1	H4	95.849	H3	B1	H5	108.946
H3	B1	H6	108.946	H3	B2	H4	95.849
H3	B2	H7	108.946	H3	B2	H8	108.946
H4	B1	H5	108.946	H4	B1	H6	108.946
H4	B2	H7	108.946	H4	B2	H8	108.946
H5	B1	H6	122.040	H7	B2	H8	122.040

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: CCSD=FULL/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: CCSD=FULL/Def2TZVPP

States and conformations

All results from a given calculation for B₂H₆ (Diborane)