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	hartrees
Energy at 0K	-928.199161
Energy at 298.15K
HF Energy	-928.199161
Nuclear repulsion energy	289.150457

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'	2156	2132	0.00	931.59	0.00	0.00
2	A'	2152	2128	0.00	88.45	0.62	0.76
3	A'	971	960	0.00	2.44	0.71	0.83
4	A'	917	907	0.00	5.31	0.75	0.86
5	A'	620	613	0.00	0.63	0.23	0.38
6	A'	471	465	0.00	22.67	0.05	0.09
7	A"	2151	2127	335.21	0.00	0.75	0.86
8	A"	900	890	130.78	0.00	0.75	0.86
9	A"	700	692	89.17	0.00	0.75	0.86
10	A"	151	150	0.38	0.00	0.75	0.86
11	A"	74	74	0.22	0.00	0.75	0.86
12	E'	2162	2138	184.43	71.79	0.75	0.86
12	E'	2162	2138	184.48	71.94	0.75	0.86
13	E'	2142	2118	82.44	5.55	0.75	0.86
13	E'	2142	2118	82.45	5.60	0.75	0.86
14	E'	970	959	104.76	1.94	0.75	0.86
14	E'	970	959	104.75	1.92	0.75	0.86
15	E'	926	916	181.04	6.51	0.75	0.86
15	E'	926	916	181.06	6.48	0.75	0.86
16	E'	899	889	445.64	7.37	0.75	0.86
16	E'	899	889	445.71	7.31	0.75	0.86
17	E'	663	655	1.01	5.53	0.75	0.86
17	E'	663	655	1.01	5.54	0.75	0.86
18	E'	158	156	0.53	0.21	0.75	0.86
18	E'	158	156	0.53	0.21	0.75	0.86
19	E"	2149	2125	0.00	138.51	0.75	0.86
19	E"	2149	2125	0.00	138.27	0.75	0.86
20	E"	900	890	0.00	10.67	0.75	0.86
20	E"	900	890	0.00	10.58	0.75	0.86
21	E"	661	653	0.00	4.45	0.75	0.86
21	E"	661	653	0.00	4.41	0.75	0.86
22	E"	74	73	0.00	0.16	0.75	0.86
22	E"	74	73	0.00	0.15	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.000
Si2	0.000	1.757	0.000
Si3	-1.521	-0.878	0.000
Si4	1.521	-0.878	0.000
H5	-1.431	2.202	0.000
H6	-1.192	-2.341	0.000
H7	2.623	0.138	0.000
H8	0.687	2.306	1.213
H9	0.687	2.306	-1.213
H10	-2.341	-0.558	1.213
H11	-2.341	-0.558	-1.213
H12	1.654	-1.749	1.213
H13	1.654	-1.749	-1.213

	N1	Si2	Si3	Si4	H5	H6	H7	H8	H9	H10	H11	H12	H13
N1		1.7568	1.7568	1.7568	2.6264	2.6264	2.6264	2.6953	2.6953	2.6953	2.6953	2.6953	2.6953
Si2	1.7568		3.0429	3.0429	1.4990	4.2672	3.0819	1.4990	1.4990	3.5087	3.5087	4.0614	4.0614
Si3	1.7568	3.0429		3.0429	3.0819	1.4990	4.2672	4.0614	4.0614	1.4990	1.4990	3.5087	3.5087
Si4	1.7568	3.0429	3.0429		4.2672	3.0819	1.4990	3.5087	3.5087	4.0614	4.0614	1.4990	1.4990
H5	2.6264	1.4990	3.0819	4.2672		4.5491	4.5491	2.4438	2.4438	3.1493	3.1493	5.1573	5.1573
H6	2.6264	4.2672	1.4990	3.0819	4.5491		4.5491	5.1573	5.1573	2.4438	2.4438	3.1493	3.1493
H7	2.6264	3.0819	4.2672	1.4990	4.5491	4.5491		3.1493	3.1493	5.1573	5.1573	2.4438	2.4438
H8	2.6953	1.4990	4.0614	3.5087	2.4438	5.1573	3.1493		2.4269	4.1684	4.8235	4.1684	4.8235
H9	2.6953	1.4990	4.0614	3.5087	2.4438	5.1573	3.1493	2.4269		4.8235	4.1684	4.8235	4.1684
H10	2.6953	3.5087	1.4990	4.0614	3.1493	2.4438	5.1573	4.1684	4.8235		2.4269	4.1684	4.8235
H11	2.6953	3.5087	1.4990	4.0614	3.1493	2.4438	5.1573	4.8235	4.1684	2.4269		4.8235	4.1684
H12	2.6953	4.0614	3.5087	1.4990	5.1573	3.1493	2.4438	4.1684	4.8235	4.1684	4.8235		2.4269
H13	2.6953	4.0614	3.5087	1.4990	5.1573	3.1493	2.4438	4.8235	4.1684	4.8235	4.1684	2.4269

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	Si2	H5	107.285	N1	Si2	H8	111.507
N1	Si2	H9	111.507	N1	Si3	H6	107.285
N1	Si3	H10	111.507	N1	Si3	H11	111.507
N1	Si4	H7	107.285	N1	Si4	H12	111.507
N1	Si4	H13	111.507	Si2	N1	Si3	120.000
Si2	N1	Si4	120.000	Si3	N1	Si4	120.000
H5	Si2	H8	109.206	H5	Si2	H9	109.206
H6	Si3	H10	109.206	H6	Si3	H11	109.206
H7	Si4	H12	109.206	H7	Si4	H13	109.206
H8	Si2	H9	108.093	H10	Si3	H11	108.093
H12	Si4	H13	108.093

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

using model chemistry: PBEPBEultrafine/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	-0.096
2	Si	0.593
3	Si	0.593
4	Si	0.593
5	H	-0.236
6	H	-0.236
7	H	-0.236
8	H	-0.162
9	H	-0.162
10	H	-0.162
11	H	-0.162
12	H	-0.162
13	H	-0.162

	x	y	z
x	14.922	-0.000	0.000
y	-0.000	14.923	0.000
z	0.000	0.000	12.304

<r²>	226.438
(<r²>)^1/2	15.048

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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