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	hartrees
Energy at 0K	-105.361257
Energy at 298.15K	-105.372292
HF Energy	-105.361257
Nuclear repulsion energy	104.388877

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2700	2588	80.71
2	A₁	2671	2559	36.72
3	A₁	2579	2471	50.75
4	A₁	2224	2131	7.47
5	A₁	1577	1511	6.17
6	A₁	1165	1117	7.44
7	A₁	975	935	5.15
8	A₁	852	816	0.99
9	A₁	808	774	0.95
10	A₁	664	637	0.35
11	A₁	586	561	0.27
12	A₁	211	202	8.42
13	A₂	2264	2170	0.00
14	A₂	1486	1424	0.00
15	A₂	1054	1010	0.00
16	A₂	1015	973	0.00
17	A₂	904	866	0.00
18	A₂	700	671	0.00
19	A₂	412	395	0.00
20	B₁	2691	2579	31.51
21	B₁	2231	2138	9.96
22	B₁	1535	1471	31.78
23	B₁	1068	1023	19.52
24	B₁	979	938	37.33
25	B₁	906	868	13.94
26	B₁	742	711	2.26
27	B₁	584	560	13.51
28	B₂	2673	2561	78.14
29	B₂	2575	2468	74.39
30	B₂	2248	2154	94.24
31	B₂	1331	1276	4.23
32	B₂	1149	1101	31.09
33	B₂	921	883	25.99
34	B₂	878	841	14.63
35	B₂	545	522	8.11
36	B₂	349	335	2.33

Atom	x (Å)	y (Å)	z (Å)
B1	-0.860	0.000	-0.464
B2	0.860	0.000	-0.464
B3	0.000	1.399	0.387
B4	0.000	-1.399	0.387
H5	-1.377	0.000	-1.537
H6	1.377	0.000	-1.537
H7	-1.327	0.915	0.277
H8	-1.327	-0.915	0.277
H9	1.327	-0.915	0.277
H10	1.327	0.915	0.277
H11	0.000	1.428	1.589
H12	0.000	2.432	-0.218
H13	0.000	-1.428	1.589
H14	0.000	-2.432	-0.218

	B1	B2	B3	B4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.7198	1.8492	1.8492	1.1902	2.4803	1.2669	1.2669	2.4838	2.4838	2.6451	2.5917	2.6451	2.5917
B2	1.7198		1.8492	1.8492	2.4803	1.1902	2.4838	2.4838	1.2669	1.2669	2.6451	2.5917	2.6451	2.5917
B3	1.8492	1.8492		2.7971	2.7477	2.7477	1.4167	2.6691	2.6691	1.4167	1.2031	1.1976	3.0718	3.8783
B4	1.8492	1.8492	2.7971		2.7477	2.7477	2.6691	1.4167	1.4167	2.6691	3.0718	3.8783	1.2031	1.1976
H5	1.1902	2.4803	2.7477	2.7477		2.7534	2.0320	2.0320	3.3818	3.3818	3.7021	3.0905	3.7021	3.0905
H6	2.4803	1.1902	2.7477	2.7477	2.7534		3.3818	3.3818	2.0320	2.0320	3.7021	3.0905	3.7021	3.0905
H7	1.2669	2.4838	1.4167	2.6691	2.0320	3.3818		1.8295	3.2235	2.6540	1.9354	2.0759	2.9951	3.6345
H8	1.2669	2.4838	2.6691	1.4167	2.0320	3.3818	1.8295		2.6540	3.2235	2.9951	3.6345	1.9354	2.0759
H9	2.4838	1.2669	2.6691	1.4167	3.3818	2.0320	3.2235	2.6540		1.8295	2.9951	3.6345	1.9354	2.0759
H10	2.4838	1.2669	1.4167	2.6691	3.3818	2.0320	2.6540	3.2235	1.8295		1.9354	2.0759	2.9951	3.6345
H11	2.6451	2.6451	1.2031	3.0718	3.7021	3.7021	1.9354	2.9951	2.9951	1.9354		2.0675	2.8559	4.2624
H12	2.5917	2.5917	1.1976	3.8783	3.0905	3.0905	2.0759	3.6345	3.6345	2.0759	2.0675		4.2624	4.8648
H13	2.6451	2.6451	3.0718	1.2031	3.7021	3.7021	2.9951	1.9354	1.9354	2.9951	2.8559	4.2624		2.0675
H14	2.5917	2.5917	3.8783	1.1976	3.0905	3.0905	3.6345	2.0759	2.0759	3.6345	4.2624	4.8648	2.0675

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	B3	62.290	B1	B2	B4	62.290
B1	B2	H6	115.735	B1	B2	H9	111.636
B1	B2	H10	111.636	B1	B3	B2	55.420
B1	B3	H7	43.166	B1	B3	H10	98.150
B1	B3	H11	118.592	B1	B3	H12	114.876
B1	B4	B2	55.420	B1	B4	H8	43.166
B1	B4	H9	98.150	B1	B4	H13	118.592
B1	B4	H14	114.876	B1	H7	B3	86.928
B1	H8	B4	86.928	B2	B1	B3	62.290
B2	B1	B4	62.290	B2	B1	H5	115.735
B2	B1	H7	111.636	B2	B1	H8	111.636
B2	B3	H7	98.150	B2	B3	H10	43.166
B2	B3	H11	118.592	B2	B3	H12	114.876
B2	B4	H8	98.150	B2	B4	H9	43.166
B2	B4	H13	118.592	B2	B4	H14	114.876
B2	H9	B4	86.928	B2	H10	B3	86.928
B3	B1	B4	98.277	B3	B1	H5	128.059
B3	B1	H7	49.906	B3	B1	H8	116.621
B3	B2	B4	98.277	B3	B2	H6	128.059
B3	B2	H9	116.621	B3	B2	H10	49.906
B4	B1	H5	128.059	B4	B1	H7	116.621
B4	B1	H8	49.906	B4	B2	H6	128.059
B4	B2	H9	49.906	B4	B2	H10	116.621
H5	B1	H7	111.547	H5	B1	H8	111.547
H6	B2	H9	111.547	H6	B2	H10	111.547
H7	B1	H8	92.445	H7	B3	H10	139.010
H7	B3	H11	94.906	H7	B3	H12	104.825
H8	B4	H9	139.010	H8	B4	H13	94.906
H8	B4	H14	104.825	H9	B2	H10	92.445
H9	B4	H13	94.906	H9	B4	H14	104.825
H10	B3	H11	94.906	H10	B3	H12	104.825
H11	B3	H12	118.908	H13	B4	H14	118.908

All results from a given calculation for B₄H₁₀ (Tetraborane(10))

using model chemistry: mPW1PW91/aug-cc-pVDZ

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	B	-1.771
2	B	-1.771
3	B	-2.706
4	B	-2.706
5	H	0.778
6	H	0.778
7	H	0.846
8	H	0.846
9	H	0.846
10	H	0.846
11	H	1.054
12	H	0.952
13	H	1.054
14	H	0.952

<r²>	90.922
(<r²>)^1/2	9.535

All results from a given calculation for B4H10 (Tetraborane(10))

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for B₄H₁₀ (Tetraborane(10))