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	hartrees
Energy at 0K	-53.222609
Energy at 298.15K	-53.228528
HF Energy	-53.137777
Nuclear repulsion energy	32.198144

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	2651	2530	0.00	257.00	0.11	0.20
2	A_g	2207	2106	0.00	81.21	0.07	0.14
3	A_g	1223	1167	0.00	11.19	0.70	0.83
4	A_g	812	775	0.00	18.17	0.19	0.32
5	A_u	860	821	0.00	0.00	0.00	0.00
6	B_1g	2730	2605	0.00	101.09	0.75	0.86
7	B_1g	952	908	0.00	1.66	0.75	0.86
8	B_1u	2022	1930	10.25	0.00	0.00	0.00
9	B_1u	1002	956	20.94	0.00	0.00	0.00
10	B_2g	1894	1807	0.00	6.09	0.75	0.86
11	B_2g	888	847	0.00	2.31	0.75	0.86
12	B_2u	2745	2619	183.64	0.00	0.00	0.00
13	B_2u	977	932	1.01	0.00	0.00	0.00
14	B_2u	366	349	15.42	0.00	0.00	0.00
15	B_3g	1046	998	0.00	18.73	0.75	0.86
16	B_3u	2637	2516	147.90	0.00	0.00	0.00
17	B_3u	1749	1669	495.40	0.00	0.00	0.00
18	B_3u	1214	1158	79.43	0.00	0.00	0.00

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	1.454	1.036	0.000
H6	1.454	-1.036	0.000
H7	-1.454	1.036	0.000
H8	-1.454	-1.036	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7588	1.3110	1.3110	1.1847	1.1847	2.5534	2.5534
B2	1.7588		1.3110	1.3110	2.5534	2.5534	1.1847	1.1847
H3	1.3110	1.3110		1.9447	2.0331	2.0331	2.0331	2.0331
H4	1.3110	1.3110	1.9447		2.0331	2.0331	2.0331	2.0331
H5	1.1847	2.5534	2.0331	2.0331		2.0716	2.9088	3.5711
H6	1.1847	2.5534	2.0331	2.0331	2.0716		3.5711	2.9088
H7	2.5534	1.1847	2.0331	2.0331	2.9088	3.5711		2.0716
H8	2.5534	1.1847	2.0331	2.0331	3.5711	2.9088	2.0716

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	84.254	B1	H4	B2	84.254
H3	B1	H4	95.746	H3	B1	H5	109.000
H3	B1	H6	109.000	H3	B2	H4	95.746
H3	B2	H7	109.000	H3	B2	H8	109.000
H4	B1	H5	109.000	H4	B1	H6	109.000
H4	B2	H7	109.000	H4	B2	H8	109.000
H5	B1	H6	121.928	H7	B2	H8	121.928

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: B2PLYP=FULL/TZVP

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: B2PLYP=FULL/TZVP

States and conformations

All results from a given calculation for B₂H₆ (Diborane)