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	hartrees
Energy at 0K	-205.367583
Energy at 298.15K	-205.377877
HF Energy	-205.367583
Nuclear repulsion energy	138.930086

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3793	3431	3.51
2	A	3707	3353	0.44
3	A	3203	2898	41.16
4	A	1781	1611	47.11
5	A	1455	1316	5.27
6	A	977	884	24.22
7	A	921	833	6.32
8	A	592	535	10.58
9	A	314	284	66.11
10	E	3792	3430	3.12
10	E	3792	3430	3.12
11	E	3707	3353	2.65
11	E	3707	3353	2.65
12	E	1790	1619	37.98
12	E	1790	1619	37.98
13	E	1546	1398	28.89
13	E	1546	1398	28.89
14	E	1307	1183	72.63
14	E	1307	1183	72.63
15	E	1123	1016	62.04
15	E	1123	1016	62.04
16	E	953	862	199.63
16	E	953	862	199.63
17	E	478	432	38.06
17	E	478	432	38.06
18	E	273	247	20.48
18	E	273	247	20.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.365
H2	0.000	0.000	1.447
N3	0.000	1.384	-0.057
N4	1.198	-0.692	-0.057
N5	-1.198	-0.692	-0.057
H6	0.840	1.839	0.235
H7	1.173	-1.647	0.235
H8	-2.012	-0.192	0.235
H9	-0.062	1.460	-1.052
H10	1.295	-0.677	-1.052
H11	-1.234	-0.783	-1.052

	C1	H2	N3	N4	N5	H6	H7	H8	H9	H10	H11
C1		1.0818	1.4465	1.4465	1.4465	2.0258	2.0258	2.0258	2.0355	2.0355	2.0355
H2	1.0818		2.0434	2.0434	2.0434	2.3573	2.3573	2.3573	2.8947	2.8947	2.8947
N3	1.4465	2.0434		2.3964	2.3964	0.9986	3.2622	2.5725	0.9999	2.6290	2.6847
N4	1.4465	2.0434	2.3964		2.3964	2.5725	0.9986	3.2622	2.6847	0.9999	2.6290
N5	1.4465	2.0434	2.3964	2.3964		3.2622	2.5725	0.9986	2.6290	2.6847	0.9999
H6	2.0258	2.3573	0.9986	2.5725	3.2622		3.5015	3.5014	1.6157	2.8617	3.5818
H7	2.0258	2.3573	3.2622	0.9986	2.5725	3.5015		3.5014	3.5818	1.6157	2.8617
H8	2.0258	2.3573	2.5725	3.2622	0.9986	3.5014	3.5014		2.8617	3.5818	1.6157
H9	2.0355	2.8947	0.9999	2.6847	2.6290	1.6157	3.5818	2.8617		2.5310	2.5310
H10	2.0355	2.8947	2.6290	0.9999	2.6847	2.8617	1.6157	3.5818	2.5310		2.5310
H11	2.0355	2.8947	2.6847	2.6290	0.9999	3.5818	2.8617	1.6157	2.5310	2.5310

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	110.555	C1	N3	H9	111.311
C1	N4	H7	110.555	C1	N4	H10	111.311
C1	N5	H8	110.555	C1	N5	H11	111.311
H2	C1	N3	106.961	H2	C1	N4	106.961
H2	C1	N5	106.961	N3	C1	N4	111.860
N3	C1	N5	111.860	N4	C1	N5	111.860
H6	N3	H9	107.891	H7	N4	H10	107.891
H8	N5	H11	107.891

All results from a given calculation for CH₇N₃ (triaminomethane)

using model chemistry: HF/daug-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	C	0.846
2	H	0.968
3	N	-0.716
4	N	-0.716
5	N	-0.716
6	H	0.087
7	H	0.087
8	H	0.087
9	H	0.024
10	H	0.024
11	H	0.024

<r²>	81.485
(<r²>)^1/2	9.027

All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₇N₃ (triaminomethane)