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	hartrees
Energy at 0K	-104.087902
Energy at 298.15K	-104.098760
HF Energy	-104.087902
Nuclear repulsion energy	104.396019

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3183	2798	0.06
2	A₁	3147	2766	0.92
3	A₁	3032	2665	0.53
4	A₁	2448	2152	6.14
5	A₁	1659	1458	15.58
6	A₁	1330	1169	11.78
7	A₁	1148	1009	11.83
8	A₁	956	840	0.17
9	A₁	890	782	1.19
10	A₁	765	672	0.86
11	A₁	604	531	0.06
12	A₁	235	206	10.21
13	A₂	2494	2192	0.00
14	A₂	1505	1323	0.00
15	A₂	1197	1052	0.00
16	A₂	1154	1014	0.00
17	A₂	953	838	0.00
18	A₂	722	635	0.00
19	A₂	431	379	0.00
20	B₁	3146	2765	0.11
21	B₁	2456	2158	137.80
22	B₁	1594	1401	15.12
23	B₁	1236	1087	13.50
24	B₁	1128	991	75.32
25	B₁	1026	902	34.38
26	B₁	814	715	0.03
27	B₁	622	547	25.52
28	B₂	3184	2798	0.82
29	B₂	3032	2665	3.45
30	B₂	2491	2189	47.74
31	B₂	1426	1254	1.71
32	B₂	1315	1156	41.99
33	B₂	1020	896	5.45
34	B₂	945	831	73.27
35	B₂	482	424	11.55
36	B₂	396	348	0.93

Atom	x (Å)	y (Å)	z (Å)
B1	-0.858	0.000	-0.470
B2	0.858	0.000	-0.470
B3	0.000	1.412	0.404
B4	0.000	-1.412	0.404
H5	-1.332	0.000	-1.528
H6	1.332	0.000	-1.528
H7	-1.355	0.921	0.229
H8	-1.355	-0.921	0.229
H9	1.355	-0.921	0.229
H10	1.355	0.921	0.229
H11	0.000	1.402	1.572
H12	0.000	2.424	-0.172
H13	0.000	-1.402	1.572
H14	0.000	-2.424	-0.172

	B1	B2	B3	B4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
B1		1.7161	1.8690	1.8690	1.1590	2.4320	1.2582	1.2582	2.4965	2.4965	2.6212	2.5883	2.6212	2.5883
B2	1.7161		1.8690	1.8690	2.4320	1.1590	2.4965	2.4965	1.2582	1.2582	2.6212	2.5883	2.6212	2.5883
B3	1.8690	1.8690		2.8232	2.7383	2.7383	1.4515	2.7032	2.7032	1.4515	1.1679	1.1642	3.0461	3.8782
B4	1.8690	1.8690	2.8232		2.7383	2.7383	2.7032	1.4515	1.4515	2.7032	3.0461	3.8782	1.1679	1.1642
H5	1.1590	2.4320	2.7383	2.7383		2.6640	1.9832	1.9832	3.3393	3.3393	3.6532	3.0801	3.6532	3.0801
H6	2.4320	1.1590	2.7383	2.7383	2.6640		3.3393	3.3393	1.9832	1.9832	3.6532	3.0801	3.6532	3.0801
H7	1.2582	2.4965	1.4515	2.7032	1.9832	3.3393		1.8420	3.2763	2.7095	1.9675	2.0623	3.0058	3.6307
H8	1.2582	2.4965	2.7032	1.4515	1.9832	3.3393	1.8420		2.7095	3.2763	3.0058	3.6307	1.9675	2.0623
H9	2.4965	1.2582	2.7032	1.4515	3.3393	1.9832	3.2763	2.7095		1.8420	3.0058	3.6307	1.9675	2.0623
H10	2.4965	1.2582	1.4515	2.7032	3.3393	1.9832	2.7095	3.2763	1.8420		1.9675	2.0623	3.0058	3.6307
H11	2.6212	2.6212	1.1679	3.0461	3.6532	3.6532	1.9675	3.0058	3.0058	1.9675		2.0209	2.8035	4.2039
H12	2.5883	2.5883	1.1642	3.8782	3.0801	3.0801	2.0623	3.6307	3.6307	2.0623	2.0209		4.2039	4.8472
H13	2.6212	2.6212	3.0461	1.1679	3.6532	3.6532	3.0058	1.9675	1.9675	3.0058	2.8035	4.2039		2.0209
H14	2.5883	2.5883	3.8782	1.1642	3.0801	3.0801	3.6307	2.0623	2.0623	3.6307	4.2039	4.8472	2.0209

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	B3	62.670	B1	B2	B4	62.670
B1	B2	H6	114.137	B1	B2	H9	113.251
B1	B2	H10	113.251	B1	B3	B2	54.660
B1	B3	H7	42.238	B1	B3	H10	96.699
B1	B3	H11	117.470	B1	B3	H12	115.168
B1	B4	B2	54.660	B1	B4	H8	42.238
B1	B4	H9	96.699	B1	B4	H13	117.470
B1	B4	H14	115.168	B1	H7	B3	86.911
B1	H8	B4	86.911	B2	B1	B3	62.670
B2	B1	B4	62.670	B2	B1	H5	114.137
B2	B1	H7	113.251	B2	B1	H8	113.251
B2	B3	H7	96.699	B2	B3	H10	42.238
B2	B3	H11	117.470	B2	B3	H12	115.168
B2	B4	H8	96.699	B2	B4	H9	42.238
B2	B4	H13	117.470	B2	B4	H14	115.168
B2	H9	B4	86.911	B2	H10	B3	86.911
B3	B1	B4	98.103	B3	B1	H5	127.919
B3	B1	H7	50.851	B3	B1	H8	118.323
B3	B2	B4	98.103	B3	B2	H6	127.919
B3	B2	H9	118.323	B3	B2	H10	50.851
B4	B1	H5	127.919	B4	B1	H7	118.323
B4	B1	H8	50.851	B4	B2	H6	127.919
B4	B2	H9	50.851	B4	B2	H10	118.323
H5	B1	H7	110.199	H5	B1	H8	110.199
H6	B2	H9	110.199	H6	B2	H10	110.199
H7	B1	H8	94.112	H7	B3	H10	137.924
H7	B3	H11	96.779	H7	B3	H12	103.534
H8	B4	H9	137.924	H8	B4	H13	96.779
H8	B4	H14	103.534	H9	B2	H10	94.112
H9	B4	H13	96.779	H9	B4	H14	103.534
H10	B3	H11	96.779	H10	B3	H12	103.534
H11	B3	H12	120.118	H13	B4	H14	120.118

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

using model chemistry: mPW1PW91/STO-3G

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	-0.118
2	B	-0.118
3	B	-0.012
4	B	-0.012
5	H	0.006
6	H	0.006
7	H	0.072
8	H	0.072
9	H	0.072
10	H	0.072
11	H	-0.011
12	H	-0.010
13	H	-0.011
14	H	-0.010

<r²>	89.739
(<r²>)^1/2	9.473

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

using model chemistry: mPW1PW91/STO-3G

States and conformations

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