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	hartrees
Energy at 0K	-53.187528
Energy at 298.15K	-53.193269
HF Energy	-53.187528
Nuclear repulsion energy	32.024983

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	2559	2559	0.00	328.05	0.06	0.12
2	A_g	2141	2141	0.00	89.32	0.04	0.08
3	A_g	1151	1151	0.00	7.43	0.58	0.74
4	A_g	794	794	0.00	18.36	0.14	0.25
5	A_u	826	826	0.00	0.00	0.50	0.67
6	B_1g	2634	2634	0.00	128.04	0.75	0.86
7	B_1g	905	905	0.00	0.39	0.75	0.86
8	B_1u	1994	1994	1.71	0.00	0.00	0.00
9	B_1u	951	951	19.17	0.00	0.00	0.00
10	B_2g	1843	1843	0.00	3.20	0.75	0.86
11	B_2g	875	875	0.00	0.00	0.75	0.86
12	B_2u	2649	2649	151.40	0.00	0.00	0.00
13	B_2u	868	868	0.00	0.00	0.00	0.00
14	B_2u	306	306	17.65	0.00	0.00	0.00
15	B_3g	937	937	0.00	5.54	0.75	0.86
16	B_3u	2546	2546	134.75	0.00	0.00	0.00
17	B_3u	1671	1671	344.99	0.00	0.00	0.00
18	B_3u	1146	1146	56.84	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.878	0.000	0.000
B2	-0.878	0.000	0.000
H3	0.000	0.000	0.986
H4	0.000	0.000	-0.986
H5	1.460	1.045	0.000
H6	1.460	-1.045	0.000
H7	-1.460	1.045	0.000
H8	-1.460	-1.045	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7565	1.3206	1.3206	1.1960	1.1960	2.5615	2.5615
B2	1.7565		1.3206	1.3206	2.5615	2.5615	1.1960	1.1960
H3	1.3206	1.3206		1.9723	2.0487	2.0487	2.0487	2.0487
H4	1.3206	1.3206	1.9723		2.0487	2.0487	2.0487	2.0487
H5	1.1960	2.5615	2.0487	2.0487		2.0895	2.9209	3.5914
H6	1.1960	2.5615	2.0487	2.0487	2.0895		3.5914	2.9209
H7	2.5615	1.1960	2.0487	2.0487	2.9209	3.5914		2.0895
H8	2.5615	1.1960	2.0487	2.0487	3.5914	2.9209	2.0895

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	83.376	B1	H4	B2	83.376
H3	B1	H4	96.624	H3	B1	H5	108.890
H3	B1	H6	108.890	H3	B2	H4	96.624
H3	B2	H7	108.890	H3	B2	H8	108.890
H4	B1	H5	108.890	H4	B1	H6	108.890
H4	B2	H7	108.890	H4	B2	H8	108.890
H5	B1	H6	121.741	H7	B2	H8	121.741

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: PBEPBE/daug-cc-pVTZ

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	0.113
2	B	0.113
3	H	0.103
4	H	0.103
5	H	-0.108
6	H	-0.108
7	H	-0.108
8	H	-0.108

<r²>	33.372
(<r²>)^1/2	5.777

All results from a given calculation for B2H6 (Diborane)

using model chemistry: PBEPBE/daug-cc-pVTZ

States and conformations

All results from a given calculation for B₂H₆ (Diborane)