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	hartrees
Energy at 0K	-928.340186
Energy at 298.15K
HF Energy	-928.139614
Nuclear repulsion energy	291.044873

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'	2256	2168	0.02	872.07	0.00	0.00
2	A'	2244	2156	0.00	69.27	0.75	0.86
3	A'	1034	993	0.00	1.93	0.73	0.84
4	A'	977	938	0.00	5.19	0.75	0.86
5	A'	659	634	0.00	0.34	0.21	0.35
6	A'	484	465	0.00	20.49	0.05	0.09
7	A"	2246	2158	386.37	0.00	0.75	0.86
8	A"	962	924	176.92	0.00	0.75	0.86
9	A"	747	717	108.24	0.00	0.75	0.86
10	A"	171	164	0.37	0.00	0.75	0.86
11	A"	98	94	0.26	0.00	0.75	0.86
12	E'	2254	2166	239.33	59.88	0.75	0.86
12	E'	2254	2166	239.63	59.83	0.75	0.86
13	E'	2242	2155	59.96	4.32	0.75	0.86
13	E'	2242	2154	60.26	4.23	0.75	0.86
14	E'	1014	974	54.20	2.77	0.75	0.86
14	E'	1014	974	54.51	2.76	0.75	0.86
15	E'	985	946	186.57	5.30	0.75	0.86
15	E'	985	946	186.09	5.32	0.75	0.86
16	E'	954	917	620.05	5.20	0.75	0.86
16	E'	954	917	620.18	5.15	0.75	0.86
17	E'	696	669	1.65	4.96	0.75	0.86
17	E'	696	669	1.65	4.99	0.75	0.86
18	E'	177	170	0.51	0.17	0.75	0.86
18	E'	177	170	0.51	0.18	0.75	0.86
19	E"	2243	2155	0.00	117.38	0.75	0.86
19	E"	2243	2155	0.00	116.97	0.75	0.86
20	E"	959	921	0.00	9.28	0.75	0.86
20	E"	959	921	0.00	9.29	0.75	0.86
21	E"	696	669	0.00	4.07	0.75	0.86
21	E"	696	669	0.00	4.10	0.75	0.86
22	E"	80	77	0.00	0.11	0.75	0.86
22	E"	79	76	0.00	0.11	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.000
Si2	0.000	1.748	0.000
Si3	-1.514	-0.874	0.000
Si4	1.514	-0.874	0.000
H5	-1.414	2.192	0.000
H6	-1.191	-2.320	0.000
H7	2.605	0.129	0.000
H8	0.681	2.289	1.199
H9	0.681	2.289	-1.199
H10	-2.323	-0.555	1.199
H11	-2.323	-0.555	-1.199
H12	1.642	-1.735	1.199
H13	1.642	-1.735	-1.199

	N1	Si2	Si3	Si4	H5	H6	H7	H8	H9	H10	H11	H12	H13
N1		1.7478	1.7478	1.7478	2.6080	2.6080	2.6080	2.6726	2.6726	2.6726	2.6726	2.6726	2.6726
Si2	1.7478		3.0273	3.0273	1.4818	4.2387	3.0670	1.4815	1.4815	3.4838	3.4838	4.0325	4.0325
Si3	1.7478	3.0273		3.0273	3.0670	1.4818	4.2387	4.0325	4.0325	1.4815	1.4815	3.4838	3.4838
Si4	1.7478	3.0273	3.0273		4.2387	3.0670	1.4818	3.4838	3.4838	4.0325	4.0325	1.4815	1.4815
H5	2.6080	1.4818	3.0670	4.2387		4.5172	4.5172	2.4158	2.4158	3.1315	3.1315	5.1177	5.1177
H6	2.6080	4.2387	1.4818	3.0670	4.5172		4.5172	5.1177	5.1177	2.4158	2.4158	3.1315	3.1315
H7	2.6080	3.0670	4.2387	1.4818	4.5172	4.5172		3.1315	3.1315	5.1177	5.1177	2.4158	2.4158
H8	2.6726	1.4815	4.0325	3.4838	2.4158	5.1177	3.1315		2.3978	4.1372	4.7818	4.1372	4.7818
H9	2.6726	1.4815	4.0325	3.4838	2.4158	5.1177	3.1315	2.3978		4.7818	4.1372	4.7818	4.1372
H10	2.6726	3.4838	1.4815	4.0325	3.1315	2.4158	5.1177	4.1372	4.7818		2.3978	4.1372	4.7818
H11	2.6726	3.4838	1.4815	4.0325	3.1315	2.4158	5.1177	4.7818	4.1372	2.3978		4.7818	4.1372
H12	2.6726	4.0325	3.4838	1.4815	5.1177	3.1315	2.4158	4.1372	4.7818	4.1372	4.7818		2.3978
H13	2.6726	4.0325	3.4838	1.4815	5.1177	3.1315	2.4158	4.7818	4.1372	4.7818	4.1372	2.3978

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	Si2	H5	107.424	N1	Si2	H8	111.443
N1	Si2	H9	111.443	N1	Si3	H6	107.424
N1	Si3	H10	111.443	N1	Si3	H11	111.443
N1	Si4	H7	107.424	N1	Si4	H12	111.443
N1	Si4	H13	111.443	Si2	N1	Si3	120.000
Si2	N1	Si4	120.000	Si3	N1	Si4	120.000
H5	Si2	H8	109.224	H5	Si2	H9	109.224
H6	Si3	H10	109.224	H6	Si3	H11	109.224
H7	Si4	H12	109.224	H7	Si4	H13	109.224
H8	Si2	H9	108.049	H10	Si3	H11	108.049
H12	Si4	H13	108.049

All results from a given calculation for N(SiH₃)₃ (trisilylamine)

using model chemistry: B2PLYP/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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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	N	0.090
2	Si	0.830
3	Si	0.830
4	Si	0.830
5	H	-0.360
6	H	-0.360
7	H	-0.360
8	H	-0.250
9	H	-0.250
10	H	-0.250
11	H	-0.250
12	H	-0.250
13	H	-0.250

<r²>	224.196
(<r²>)^1/2	14.973

All results from a given calculation for N(SiH3)3 (trisilylamine)

using model chemistry: B2PLYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for N(SiH₃)₃ (trisilylamine)