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	hartrees
Energy at 0K	-206.405043
Energy at 298.15K	-206.415228
HF Energy	-206.405043
Nuclear repulsion energy	138.145515

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3585	3443	0.02
2	A	3493	3355	4.45
3	A	3051	2930	36.06
4	A	1647	1582	56.33
5	A	1365	1311	1.45
6	A	932	895	15.24
7	A	877	842	2.13
8	A	564	542	18.52
9	A	321	309	63.14
10	E	3585	3443	0.36
10	E	3585	3443	0.36
11	E	3497	3358	0.20
11	E	3497	3358	0.20
12	E	1657	1591	29.81
12	E	1657	1591	29.82
13	E	1421	1365	22.53
13	E	1421	1365	22.53
14	E	1232	1184	56.49
14	E	1232	1184	56.50
15	E	1057	1015	47.73
15	E	1057	1015	47.73
16	E	899	863	229.85
16	E	899	863	229.84
17	E	444	426	39.45
17	E	444	426	39.45
18	E	286	275	22.80
18	E	286	275	22.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.366
H2	0.000	0.000	1.463
N3	0.000	1.391	-0.054
N4	1.204	-0.695	-0.054
N5	-1.204	-0.695	-0.054
H6	0.875	1.823	0.225
H7	1.141	-1.670	0.225
H8	-2.017	-0.153	0.225
H9	-0.038	1.437	-1.069
H10	1.264	-0.685	-1.069
H11	-1.225	-0.752	-1.069

	C1	H2	N3	N4	N5	H6	H7	H8	H9	H10	H11
C1		1.0965	1.4528	1.4528	1.4528	2.0273	2.0273	2.0273	2.0314	2.0314	2.0314
H2	1.0965		2.0577	2.0577	2.0577	2.3709	2.3709	2.3709	2.9114	2.9114	2.9114
N3	1.4528	2.0577		2.4089	2.4089	1.0155	3.2782	2.5552	1.0169	2.6340	2.6688
N4	1.4528	2.0577	2.4089		2.4089	2.5552	1.0155	3.2782	2.6688	1.0169	2.6340
N5	1.4528	2.0577	2.4089	2.4089		3.2782	2.5552	1.0155	2.6340	2.6688	1.0169
H6	2.0273	2.3709	1.0155	2.5552	3.2782		3.5030	3.5030	1.6307	2.8493	3.5664
H7	2.0273	2.3709	3.2782	1.0155	2.5552	3.5030		3.5030	3.5664	1.6307	2.8493
H8	2.0273	2.3709	2.5552	3.2782	1.0155	3.5030	3.5030		2.8493	3.5664	1.6307
H9	2.0314	2.9114	1.0169	2.6688	2.6340	1.6307	3.5664	2.8493		2.4901	2.4901
H10	2.0314	2.9114	2.6340	1.0169	2.6688	2.8493	1.6307	3.5664	2.4901		2.4901
H11	2.0314	2.9114	2.6688	2.6340	1.0169	3.5664	2.8493	1.6307	2.4901	2.4901

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	109.153	C1	N3	H9	109.409
C1	N4	H7	109.153	C1	N4	H10	109.409
C1	N5	H8	109.153	C1	N5	H11	109.409
H2	C1	N3	106.806	H2	C1	N4	106.806
H2	C1	N5	106.806	N3	C1	N4	112.000
N3	C1	N5	112.000	N4	C1	N5	112.000
H6	N3	H9	106.706	H7	N4	H10	106.706
H8	N5	H11	106.706

All results from a given calculation for CH₇N₃ (triaminomethane)

using model chemistry: HSEh1PBE/6-311G**

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	0.106
2	H	0.140
3	N	-0.450
4	N	-0.450
5	N	-0.450
6	H	0.200
7	H	0.200
8	H	0.200
9	H	0.169
10	H	0.169
11	H	0.169

<r²>	81.661
(<r²>)^1/2	9.037

All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: HSEh1PBE/6-311G**

States and conformations

All results from a given calculation for CH₇N₃ (triaminomethane)