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	hartrees
Energy at 0K	-53.263172
Energy at 298.15K	-53.268991
HF Energy	-53.263172
Nuclear repulsion energy	31.898910

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A_g	2603	2511	0.00	310.29	0.07	0.12
2	A_g	2162	2085	0.00	88.19	0.04	0.08
3	A_g	1175	1133	0.00	6.62	0.64	0.78
4	A_g	804	775	0.00	19.25	0.15	0.26
5	A_u	832	802	0.00	0.00	0.20	0.34
6	B_1g	2684	2589	0.00	122.86	0.75	0.86
7	B_1g	919	886	0.00	0.40	0.75	0.86
8	B_1u	2012	1940	5.65	0.00	0.00	0.00
9	B_1u	970	936	19.99	0.00	0.75	0.86
10	B_2g	1862	1796	0.00	3.40	0.75	0.86
11	B_2g	880	849	0.00	0.02	0.75	0.86
12	B_2u	2702	2606	168.16	0.00	0.00	0.00
13	B_2u	902	870	0.08	0.00	0.00	0.00
14	B_2u	329	317	16.83	0.00	0.00	0.00
15	B_3g	981	946	0.00	5.83	0.75	0.86
16	B_3u	2589	2497	149.17	0.00	0.00	0.00
17	B_3u	1696	1636	426.64	0.00	0.00	0.00
18	B_3u	1164	1123	65.33	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.884	0.000	0.000
B2	-0.884	0.000	0.000
H3	0.000	0.000	0.987
H4	0.000	0.000	-0.987
H5	1.466	1.048	0.000
H6	1.466	-1.048	0.000
H7	-1.466	1.048	0.000
H8	-1.466	-1.048	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7684	1.3252	1.3252	1.1986	1.1986	2.5729	2.5729
B2	1.7684		1.3252	1.3252	2.5729	2.5729	1.1986	1.1986
H3	1.3252	1.3252		1.9743	2.0545	2.0545	2.0545	2.0545
H4	1.3252	1.3252	1.9743		2.0545	2.0545	2.0545	2.0545
H5	1.1986	2.5729	2.0545	2.0545		2.0963	2.9312	3.6037
H6	1.1986	2.5729	2.0545	2.0545	2.0963		3.6037	2.9312
H7	2.5729	1.1986	2.0545	2.0545	2.9312	3.6037		2.0963
H8	2.5729	1.1986	2.0545	2.0545	3.6037	2.9312	2.0963

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	83.701	B1	H4	B2	83.701
H3	B1	H4	96.299	H3	B1	H5	108.883
H3	B1	H6	108.883	H3	B2	H4	96.299
H3	B2	H7	108.883	H3	B2	H8	108.883
H4	B1	H5	108.883	H4	B1	H6	108.883
H4	B2	H7	108.883	H4	B2	H8	108.883
H5	B1	H6	121.964	H7	B2	H8	121.964

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: B3PW91/aug-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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Number	Element	Mulliken
1	B	-2.065
2	B	-2.065
3	H	0.722
4	H	0.722
5	H	0.671
6	H	0.671
7	H	0.671
8	H	0.671

<r²>	33.506
(<r²>)^1/2	5.788

All results from a given calculation for B2H6 (Diborane)

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for B₂H₆ (Diborane)