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	hartrees
Energy at 0K	-53.283054
Energy at 298.15K	-53.288909
HF Energy	-53.283054
Nuclear repulsion energy	32.168762

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	2614	2522	0.00	308.83	0.06	0.12
2	A_g	2182	2105	0.00	85.57	0.05	0.09
3	A_g	1191	1150	0.00	6.47	0.63	0.77
4	A_g	812	783	0.00	18.45	0.14	0.25
5	A_u	848	818	0.00	0.00	0.18	0.00
6	B_1g	2690	2596	0.00	117.41	0.75	0.86
7	B_1g	930	898	0.00	0.43	0.75	0.86
8	B_1u	2022	1952	4.68	0.00	0.00	0.00
9	B_1u	981	947	21.37	0.00	0.00	0.00
10	B_2g	1877	1811	0.00	3.46	0.75	0.86
11	B_2g	895	864	0.00	0.03	0.75	0.86
12	B_2u	2705	2611	162.27	0.00	0.00	0.00
13	B_2u	921	889	0.05	0.00	0.00	0.00
14	B_2u	337	325	17.15	0.00	0.00	0.00
15	B_3g	997	962	0.00	5.64	0.75	0.86
16	B_3u	2600	2509	142.50	0.00	0.00	0.00
17	B_3u	1711	1652	411.80	0.00	0.00	0.00
18	B_3u	1183	1141	64.29	0.00	0.00	0.00

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	0.980
H4	0.000	0.000	-0.980
H5	1.455	1.038	0.000
H6	1.455	-1.038	0.000
H7	-1.455	1.038	0.000
H8	-1.455	-1.038	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7518	1.3146	1.3146	1.1889	1.1889	2.5516	2.5516
B2	1.7518		1.3146	1.3146	2.5516	2.5516	1.1889	1.1889
H3	1.3146	1.3146		1.9606	2.0386	2.0386	2.0386	2.0386
H4	1.3146	1.3146	1.9606		2.0386	2.0386	2.0386	2.0386
H5	1.1889	2.5516	2.0386	2.0386		2.0767	2.9099	3.5749
H6	1.1889	2.5516	2.0386	2.0386	2.0767		3.5749	2.9099
H7	2.5516	1.1889	2.0386	2.0386	2.9099	3.5749		2.0767
H8	2.5516	1.1889	2.0386	2.0386	3.5749	2.9099	2.0767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	83.561	B1	H4	B2	83.561
H3	B1	H4	96.439	H3	B1	H5	108.936
H3	B1	H6	108.936	H3	B2	H4	96.439
H3	B2	H7	108.936	H3	B2	H8	108.936
H4	B1	H5	108.936	H4	B1	H6	108.936
H4	B2	H7	108.936	H4	B2	H8	108.936
H5	B1	H6	121.705	H7	B2	H8	121.705

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: B3PW91/aug-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	-0.067
2	B	-0.067
3	H	0.102
4	H	0.102
5	H	-0.017
6	H	-0.017
7	H	-0.017
8	H	-0.017

<r²>	33.055
(<r²>)^1/2	5.749

All results from a given calculation for B2H6 (Diborane)

using model chemistry: B3PW91/aug-cc-pVTZ

States and conformations

All results from a given calculation for B₂H₆ (Diborane)