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	hartrees
Energy at 0K	-206.554004
Energy at 298.15K	-206.564155
HF Energy	-206.554004
Nuclear repulsion energy	137.297865

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3523	3383	2.44
2	A	3428	3292	8.52
3	A	3064	2942	38.04
4	A	1680	1613	48.44
5	A	1378	1323	1.17
6	A	954	916	11.73
7	A	874	839	0.40
8	A	557	535	21.32
9	A	314	301	76.57
10	E	3522	3383	0.48
10	E	3522	3383	0.48
11	E	3430	3294	1.36
11	E	3430	3294	1.36
12	E	1692	1625	20.31
12	E	1692	1625	20.31
13	E	1435	1378	28.50
13	E	1435	1378	28.50
14	E	1231	1182	56.22
14	E	1231	1182	56.22
15	E	1053	1011	54.32
15	E	1053	1011	54.32
16	E	923	886	232.45
16	E	923	886	232.45
17	E	442	424	36.86
17	E	442	424	36.86
18	E	289	278	21.34
18	E	289	278	21.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.365
H2	0.000	0.000	1.462
N3	0.000	1.401	-0.054
N4	1.214	-0.701	-0.054
N5	-1.214	-0.701	-0.054
H6	0.879	1.830	0.239
H7	1.145	-1.676	0.239
H8	-2.024	-0.153	0.239
H9	-0.009	1.446	-1.076
H10	1.257	-0.715	-1.076
H11	-1.248	-0.731	-1.076

	C1	H2	N3	N4	N5	H6	H7	H8	H9	H10	H11
C1		1.0970	1.4627	1.4627	1.4627	2.0340	2.0340	2.0340	2.0413	2.0413	2.0413
H2	1.0970		2.0647	2.0647	2.0647	2.3702	2.3702	2.3702	2.9208	2.9208	2.9208
N3	1.4627	2.0647		2.4273	2.4273	1.0210	3.2969	2.5693	1.0224	2.6651	2.6736
N4	1.4627	2.0647	2.4273		2.4273	2.5693	1.0210	3.2969	2.6736	1.0224	2.6651
N5	1.4627	2.0647	2.4273	2.4273		3.2969	2.5693	1.0210	2.6651	2.6736	1.0224
H6	2.0340	2.3702	1.0210	2.5693	3.2969		3.5162	3.5162	1.6321	2.8890	3.5791
H7	2.0340	2.3702	3.2969	1.0210	2.5693	3.5162		3.5162	3.5791	1.6321	2.8890
H8	2.0340	2.3702	2.5693	3.2969	1.0210	3.5162	3.5162		2.8890	3.5791	1.6321
H9	2.0413	2.9208	1.0224	2.6736	2.6651	1.6321	3.5791	2.8890		2.5050	2.5050
H10	2.0413	2.9208	2.6651	1.0224	2.6736	2.8890	1.6321	3.5791	2.5050		2.5050
H11	2.0413	2.9208	2.6736	2.6651	1.0224	3.5791	2.8890	1.6321	2.5050	2.5050

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	108.654	C1	N3	H9	109.167
C1	N4	H7	108.654	C1	N4	H10	109.167
C1	N5	H8	108.654	C1	N5	H11	109.167
H2	C1	N3	106.654	H2	C1	N4	106.654
H2	C1	N5	106.654	N3	C1	N4	112.136
N3	C1	N5	112.136	N4	C1	N5	112.136
H6	N3	H9	106.019	H7	N4	H10	106.019
H8	N5	H11	106.019

All results from a given calculation for CH₇N₃ (triaminomethane)

using model chemistry: B3LYP/6-31G*

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	C	0.189
2	H	0.150
3	N	-0.691
4	N	-0.691
5	N	-0.691
6	H	0.303
7	H	0.303
8	H	0.303
9	H	0.275
10	H	0.275
11	H	0.275

<r²>	82.470
(<r²>)^1/2	9.081

All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: B3LYP/6-31G*

States and conformations

All results from a given calculation for CH₇N₃ (triaminomethane)