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	hartrees
Energy at 0K	-53.278411
Energy at 298.15K	-53.284218
HF Energy	-53.278411
Nuclear repulsion energy	31.959557

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	2561	2561	0.00	302.39	0.08	0.14
2	A_g	2123	2123	0.00	79.31	0.06	0.11
3	A_g	1171	1171	0.00	7.20	0.68	0.81
4	A_g	774	774	0.00	18.84	0.15	0.27
5	A_u	828	828	0.00	0.00	0.00	0.00
6	B_1g	2634	2634	0.00	122.25	0.75	0.86
7	B_1g	918	918	0.00	0.80	0.75	0.86
8	B_1u	1976	1976	6.22	0.00	0.00	0.00
9	B_1u	969	969	21.76	0.00	0.00	0.00
10	B_2g	1828	1828	0.00	2.81	0.75	0.86
11	B_2g	875	875	0.00	0.00	0.75	0.86
12	B_2u	2649	2649	184.69	0.00	0.00	0.00
13	B_2u	911	911	0.23	0.00	0.00	0.00
14	B_2u	334	334	16.11	0.00	0.00	0.00
15	B_3g	977	977	0.00	8.92	0.75	0.86
16	B_3u	2549	2549	152.42	0.00	0.00	0.00
17	B_3u	1666	1666	414.20	0.00	0.00	0.00
18	B_3u	1165	1165	75.11	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.886	0.000	0.000
B2	-0.886	0.000	0.000
H3	0.000	0.000	0.982
H4	0.000	0.000	-0.982
H5	1.464	1.043	0.000
H6	1.464	-1.043	0.000
H7	-1.464	1.043	0.000
H8	-1.464	-1.043	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7714	1.3223	1.3223	1.1929	1.1929	2.5711	2.5711
B2	1.7714		1.3223	1.3223	2.5711	2.5711	1.1929	1.1929
H3	1.3223	1.3223		1.9638	2.0485	2.0485	2.0485	2.0485
H4	1.3223	1.3223	1.9638		2.0485	2.0485	2.0485	2.0485
H5	1.1929	2.5711	2.0485	2.0485		2.0865	2.9284	3.5957
H6	1.1929	2.5711	2.0485	2.0485	2.0865		3.5957	2.9284
H7	2.5711	1.1929	2.0485	2.0485	2.9284	3.5957		2.0865
H8	2.5711	1.1929	2.0485	2.0485	3.5957	2.9284	2.0865

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.103	B1	H4	B2	84.103
H3	B1	H4	95.897	H3	B1	H5	108.954
H3	B1	H6	108.954	H3	B2	H4	95.897
H3	B2	H7	108.954	H3	B2	H8	108.954
H4	B1	H5	108.954	H4	B1	H6	108.954
H4	B2	H7	108.954	H4	B2	H8	108.954
H5	B1	H6	121.982	H7	B2	H8	121.982

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: B97D3/cc-pVQZ

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	0.276
2	B	0.276
3	H	-0.032
4	H	-0.032
5	H	-0.122
6	H	-0.122
7	H	-0.122
8	H	-0.122

<r²>	33.507
(<r²>)^1/2	5.788

All results from a given calculation for B2H6 (Diborane)

using model chemistry: B97D3/cc-pVQZ

States and conformations

All results from a given calculation for B₂H₆ (Diborane)