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	hartrees
Energy at 0K	-923.218663
Energy at 298.15K
HF Energy	-923.116255
Nuclear repulsion energy	285.583150

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'	2205	2205	0.00	563.58	0.00	0.00
2	A'	2191	2191	0.00	91.53	0.55	0.71
3	A'	1044	1044	0.00	35.43	0.74	0.85
4	A'	971	971	0.00	19.32	0.74	0.85
5	A'	650	650	0.00	0.56	0.00	0.00
6	A'	473	473	0.00	20.58	0.10	0.18
7	A"	2186	2186	461.10	0.00	0.75	0.86
8	A"	942	942	232.08	0.00	0.75	0.86
9	A"	758	758	160.11	0.00	0.75	0.86
10	A"	238	238	0.71	0.00	0.75	0.86
11	A"	69i	69i	0.01	0.00	0.75	0.86
12	E'	2202	2202	251.63	66.23	0.75	0.86
12	E'	2202	2202	251.74	66.24	0.75	0.86
13	E'	2187	2187	112.06	7.99	0.75	0.86
13	E'	2187	2187	111.98	7.99	0.75	0.86
14	E'	1019	1019	7.78	5.54	0.75	0.86
14	E'	1019	1019	7.77	5.54	0.75	0.86
15	E'	986	986	421.06	15.59	0.75	0.86
15	E'	986	986	421.08	15.58	0.75	0.86
16	E'	955	955	502.30	47.83	0.75	0.86
16	E'	955	955	502.26	47.83	0.75	0.86
17	E'	691	691	2.47	14.83	0.75	0.86
17	E'	691	691	2.47	14.83	0.75	0.86
18	E'	206	206	0.35	0.13	0.75	0.86
18	E'	206	206	0.35	0.13	0.75	0.86
19	E"	2182	2182	0.00	110.16	0.75	0.86
19	E"	2182	2182	0.00	110.15	0.75	0.86
20	E"	936	936	0.00	43.67	0.75	0.86
20	E"	936	936	0.00	43.67	0.75	0.86
21	E"	688	688	0.00	18.82	0.75	0.86
21	E"	688	688	0.00	18.82	0.75	0.86
22	E"	53	53	0.00	0.75	0.75	0.86
22	E"	53	53	0.00	0.75	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.000
Si2	0.000	1.784	0.000
Si3	-1.545	-0.892	0.000
Si4	1.545	-0.892	0.000
H5	-1.429	2.232	0.000
H6	-1.219	-2.353	0.000
H7	2.647	0.121	0.000
H8	0.676	2.356	1.208
H9	0.676	2.356	-1.208
H10	-2.379	-0.592	1.208
H11	-2.379	-0.592	-1.208
H12	1.703	-1.764	1.208
H13	1.703	-1.764	-1.208

	N1	Si2	Si3	Si4	H5	H6	H7	H8	H9	H10	H11	H12	H13
N1		1.7836	1.7836	1.7836	2.6501	2.6501	2.6501	2.7332	2.7332	2.7332	2.7332	2.7332	2.7332
Si2	1.7836		3.0893	3.0893	1.4973	4.3126	3.1260	1.4985	1.4985	3.5729	3.5729	4.1164	4.1164
Si3	1.7836	3.0893		3.0893	3.1260	1.4973	4.3126	4.1164	4.1164	1.4985	1.4985	3.5729	3.5729
Si4	1.7836	3.0893	3.0893		4.3126	3.1260	1.4973	3.5729	3.5729	4.1164	4.1164	1.4985	1.4985
H5	2.6501	1.4973	3.1260	4.3126		4.5901	4.5901	2.4303	2.4303	3.2158	3.2158	5.2185	5.2185
H6	2.6501	4.3126	1.4973	3.1260	4.5901		4.5901	5.2185	5.2185	2.4303	2.4303	3.2158	3.2158
H7	2.6501	3.1260	4.3126	1.4973	4.5901	4.5901		3.2158	3.2158	5.2185	5.2185	2.4303	2.4303
H8	2.7332	1.4985	4.1164	3.5729	2.4303	5.2185	3.2158		2.4165	4.2464	4.8858	4.2464	4.8858
H9	2.7332	1.4985	4.1164	3.5729	2.4303	5.2185	3.2158	2.4165		4.8858	4.2464	4.8858	4.2464
H10	2.7332	3.5729	1.4985	4.1164	3.2158	2.4303	5.2185	4.2464	4.8858		2.4165	4.2464	4.8858
H11	2.7332	3.5729	1.4985	4.1164	3.2158	2.4303	5.2185	4.8858	4.2464	2.4165		4.8858	4.2464
H12	2.7332	4.1164	3.5729	1.4985	5.2185	3.2158	2.4303	4.2464	4.8858	4.2464	4.8858		2.4165
H13	2.7332	4.1164	3.5729	1.4985	5.2185	3.2158	2.4303	4.8858	4.2464	4.8858	4.2464	2.4165

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	Si2	H5	107.427	N1	Si2	H8	112.476
N1	Si2	H9	112.476	N1	Si3	H6	107.427
N1	Si3	H10	112.476	N1	Si3	H11	112.476
N1	Si4	H7	107.427	N1	Si4	H12	112.476
N1	Si4	H13	112.476	Si2	N1	Si3	120.000
Si2	N1	Si4	120.000	Si3	N1	Si4	120.000
H5	Si2	H8	108.431	H5	Si2	H9	108.431
H6	Si3	H10	108.431	H6	Si3	H11	108.431
H7	Si4	H12	108.431	H7	Si4	H13	108.431
H8	Si2	H9	107.472	H10	Si3	H11	107.472
H12	Si4	H13	107.472

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

using model chemistry: B2PLYP=FULLultrafine/3-21G

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	-1.180
2	Si	0.851
3	Si	0.851
4	Si	0.851
5	H	-0.157
6	H	-0.157
7	H	-0.157
8	H	-0.151
9	H	-0.151
10	H	-0.151
11	H	-0.151
12	H	-0.151
13	H	-0.151

<r²>	232.985
(<r²>)^1/2	15.264

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

using model chemistry: B2PLYP=FULLultrafine/3-21G

States and conformations

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