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	hartrees
Energy at 0K	-53.210325
Energy at 298.15K	-53.216174
HF Energy	-53.210325
Nuclear repulsion energy	32.182151

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	2618	2516	0.00	277.48	0.09	0.16
2	A_g	2191	2106	0.00	80.87	0.05	0.10
3	A_g	1189	1142	0.00	7.63	0.72	0.84
4	A_g	821	789	0.00	18.34	0.16	0.28
5	A_u	850	816	0.00	0.00	0.00	0.00
6	B_1g	2695	2590	0.00	113.50	0.75	0.86
7	B_1g	930	894	0.00	0.68	0.75	0.86
8	B_1u	2038	1959	4.00	0.00	0.00	0.00
9	B_1u	979	941	20.36	0.00	0.75	0.86
10	B_2g	1893	1819	0.00	3.60	0.75	0.86
11	B_2g	898	863	0.00	0.45	0.75	0.86
12	B_2u	2710	2604	156.02	0.00	0.00	0.00
13	B_2u	913	877	0.01	0.00	0.00	0.00
14	B_2u	330	317	17.34	0.00	0.00	0.00
15	B_3g	993	955	0.00	14.63	0.75	0.86
16	B_3u	2604	2503	139.70	0.00	0.00	0.00
17	B_3u	1721	1654	404.31	0.00	0.00	0.00
18	B_3u	1181	1135	59.61	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.874	0.000	0.000
B2	-0.874	0.000	0.000
H3	0.000	0.000	0.982
H4	0.000	0.000	-0.982
H5	1.453	1.039	0.000
H6	1.453	-1.039	0.000
H7	-1.453	1.039	0.000
H8	-1.453	-1.039	0.000

	B1	B2	H3	H4	H5	H6	H7	H8
B1		1.7476	1.3147	1.3147	1.1900	1.1900	2.5484	2.5484
B2	1.7476		1.3147	1.3147	2.5484	2.5484	1.1900	1.1900
H3	1.3147	1.3147		1.9647	2.0388	2.0388	2.0388	2.0388
H4	1.3147	1.3147	1.9647		2.0388	2.0388	2.0388	2.0388
H5	1.1900	2.5484	2.0388	2.0388		2.0790	2.9060	3.5731
H6	1.1900	2.5484	2.0388	2.0388	2.0790		3.5731	2.9060
H7	2.5484	1.1900	2.0388	2.0388	2.9060	3.5731		2.0790
H8	2.5484	1.1900	2.0388	2.0388	3.5731	2.9060	2.0790

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	H3	B2	83.308	B1	H4	B2	83.308
H3	B1	H4	96.692	H3	B1	H5	108.874
H3	B1	H6	108.874	H3	B2	H4	96.692
H3	B2	H7	108.874	H3	B2	H8	108.874
H4	B1	H5	108.874	H4	B1	H6	108.874
H4	B2	H7	108.874	H4	B2	H8	108.874
H5	B1	H6	121.750	H7	B2	H8	121.750

All results from a given calculation for B₂H₆ (Diborane)

using model chemistry: PBE1PBE/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	-0.229
2	B	-0.229
3	H	0.135
4	H	0.135
5	H	0.047
6	H	0.047
7	H	0.047
8	H	0.047

<r²>	33.051
(<r²>)^1/2	5.749

All results from a given calculation for B2H6 (Diborane)

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

All results from a given calculation for B₂H₆ (Diborane)