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	hartrees
Energy at 0K	-928.299367
Energy at 298.15K
HF Energy	-928.097649
Nuclear repulsion energy	289.684706

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'	2257	2257	0.00	721.93	0.00	0.00
2	A'	2244	2244	0.00	86.20	0.75	0.86
3	A'	1037	1037	0.00	11.45	0.74	0.85
4	A'	980	980	0.00	10.38	0.74	0.85
5	A'	661	661	0.00	1.04	0.18	0.31
6	A'	482	482	0.00	15.21	0.07	0.14
7	A"	2245	2245	417.58	0.00	0.75	0.86
8	A"	964	964	201.27	0.00	0.75	0.86
9	A"	743	743	124.00	0.00	0.75	0.86
10	A"	168	168	0.91	0.00	0.75	0.86
11	A"	94	94	0.06	0.00	0.75	0.86
12	E'	2254	2254	252.65	70.90	0.75	0.86
12	E'	2254	2254	252.72	70.90	0.75	0.86
13	E'	2242	2242	63.11	1.90	0.75	0.86
13	E'	2242	2242	63.12	1.91	0.75	0.86
14	E'	1014	1014	57.98	4.49	0.75	0.86
14	E'	1014	1014	57.97	4.49	0.75	0.86
15	E'	988	988	183.99	8.19	0.75	0.86
15	E'	988	988	183.95	8.20	0.75	0.86
16	E'	954	954	689.56	18.68	0.75	0.86
16	E'	954	954	689.55	18.68	0.75	0.86
17	E'	696	696	2.51	13.47	0.75	0.86
17	E'	696	696	2.51	13.47	0.75	0.86
18	E'	181	181	0.60	0.16	0.75	0.86
18	E'	181	181	0.60	0.16	0.75	0.86
19	E"	2242	2242	0.00	128.98	0.75	0.86
19	E"	2242	2242	0.00	128.98	0.75	0.86
20	E"	960	960	0.00	25.75	0.75	0.86
20	E"	960	960	0.00	25.75	0.75	0.86
21	E"	694	694	0.00	16.19	0.75	0.86
21	E"	694	694	0.00	16.19	0.75	0.86
22	E"	81	81	0.00	0.47	0.75	0.86
22	E"	81	81	0.00	0.47	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	-1.522	-0.879	0.000
Si4	1.522	-0.879	0.000
H5	-1.417	2.199	0.000
H6	-1.197	-2.327	0.000
H7	2.613	0.127	0.000
H8	0.681	2.301	1.201
H9	0.681	2.301	-1.201
H10	-2.333	-0.561	1.201
H11	-2.333	-0.561	-1.201
H12	1.652	-1.740	1.201
H13	1.652	-1.740	-1.201

	N1	Si2	Si3	Si4	H5	H6	H7	H8	H9	H10	H11	H12	H13
N1		1.7575	1.7575	1.7575	2.6162	2.6162	2.6162	2.6836	2.6836	2.6836	2.6836	2.6836	2.6836
Si2	1.7575		3.0440	3.0440	1.4840	4.2557	3.0800	1.4840	1.4840	3.5015	3.5015	4.0507	4.0507
Si3	1.7575	3.0440		3.0440	3.0800	1.4840	4.2557	4.0507	4.0507	1.4840	1.4840	3.5015	3.5015
Si4	1.7575	3.0440	3.0440		4.2557	3.0800	1.4840	3.5015	3.5015	4.0507	4.0507	1.4840	1.4840
H5	2.6162	1.4840	3.0800	4.2557		4.5314	4.5314	2.4195	2.4195	3.1466	3.1466	5.1365	5.1365
H6	2.6162	4.2557	1.4840	3.0800	4.5314		4.5314	5.1365	5.1365	2.4195	2.4195	3.1466	3.1466
H7	2.6162	3.0800	4.2557	1.4840	4.5314	4.5314		3.1466	3.1466	5.1365	5.1365	2.4195	2.4195
H8	2.6836	1.4840	4.0507	3.5015	2.4195	5.1365	3.1466		2.4023	4.1564	4.8008	4.1564	4.8008
H9	2.6836	1.4840	4.0507	3.5015	2.4195	5.1365	3.1466	2.4023		4.8008	4.1564	4.8008	4.1564
H10	2.6836	3.5015	1.4840	4.0507	3.1466	2.4195	5.1365	4.1564	4.8008		2.4023	4.1564	4.8008
H11	2.6836	3.5015	1.4840	4.0507	3.1466	2.4195	5.1365	4.8008	4.1564	2.4023		4.8008	4.1564
H12	2.6836	4.0507	3.5015	1.4840	5.1365	3.1466	2.4195	4.1564	4.8008	4.1564	4.8008		2.4023
H13	2.6836	4.0507	3.5015	1.4840	5.1365	3.1466	2.4195	4.8008	4.1564	4.8008	4.1564	2.4023

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	Si2	H5	107.329	N1	Si2	H8	111.485
N1	Si2	H9	111.485	N1	Si3	H6	107.329
N1	Si3	H10	111.485	N1	Si3	H11	111.485
N1	Si4	H7	107.329	N1	Si4	H12	111.485
N1	Si4	H13	111.485	Si2	N1	Si3	120.000
Si2	N1	Si4	120.000	Si3	N1	Si4	120.000
H5	Si2	H8	109.215	H5	Si2	H9	109.215
H6	Si3	H10	109.215	H6	Si3	H11	109.215
H7	Si4	H12	109.215	H7	Si4	H13	109.215
H8	Si2	H9	108.075	H10	Si3	H11	108.075
H12	Si4	H13	108.075

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

using model chemistry: B2PLYP=FULLultrafine/TZVP

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	-0.639
2	Si	0.550
3	Si	0.550
4	Si	0.550
5	H	-0.116
6	H	-0.116
7	H	-0.116
8	H	-0.111
9	H	-0.111
10	H	-0.111
11	H	-0.111
12	H	-0.111
13	H	-0.111

<r²>	226.125
(<r²>)^1/2	15.037

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

using model chemistry: B2PLYP=FULLultrafine/TZVP

States and conformations

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