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	hartrees
Energy at 0K	-206.489355
Energy at 298.15K	-206.499317
HF Energy	-206.489355
Nuclear repulsion energy	136.236735

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3411	3393	3.48
2	A	3328	3310	8.33
3	A	2941	2925	35.39
4	A	1600	1591	37.99
5	A	1322	1315	0.96
6	A	923	918	8.22
7	A	820	815	0.46
8	A	541	538	15.70
9	A	297	296	54.95
10	E	3412	3393	1.78
10	E	3412	3393	1.78
11	E	3331	3313	3.39
11	E	3331	3313	3.39
12	E	1610	1601	13.78
12	E	1610	1601	13.78
13	E	1373	1365	20.56
13	E	1373	1365	20.56
14	E	1182	1175	38.07
14	E	1182	1175	38.08
15	E	1006	1000	44.52
15	E	1006	1000	44.52
16	E	872	867	207.89
16	E	871	867	207.88
17	E	422	419	28.81
17	E	422	419	28.82
18	E	264	263	18.01
18	E	264	263	18.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.370
H2	0.000	0.000	1.475
N3	0.000	1.415	-0.052
N4	1.225	-0.707	-0.052
N5	-1.225	-0.707	-0.052
H6	0.900	1.831	0.216
H7	1.136	-1.695	0.216
H8	-2.036	-0.136	0.216
H9	-0.024	1.449	-1.080
H10	1.267	-0.704	-1.080
H11	-1.243	-0.745	-1.080

	C1	H2	N3	N4	N5	H6	H7	H8	H9	H10	H11
C1		1.1054	1.4762	1.4762	1.4762	2.0463	2.0463	2.0463	2.0502	2.0502	2.0502
H2	1.1054		2.0820	2.0820	2.0820	2.3978	2.3978	2.3978	2.9378	2.9378	2.9378
N3	1.4762	2.0820		2.4501	2.4501	1.0276	3.3216	2.5733	1.0285	2.6740	2.6957
N4	1.4762	2.0820	2.4501		2.4501	2.5733	1.0276	3.3216	2.6957	1.0285	2.6740
N5	1.4762	2.0820	2.4501	2.4501		3.3216	2.5733	1.0276	2.6740	2.6957	1.0285
H6	2.0463	2.3978	1.0276	2.5733	3.3216		3.5343	3.5343	1.6368	2.8711	3.5934
H7	2.0463	2.3978	3.3216	1.0276	2.5733	3.5343		3.5343	3.5934	1.6368	2.8711
H8	2.0463	2.3978	2.5733	3.3216	1.0276	3.5343	3.5343		2.8711	3.5934	1.6368
H9	2.0502	2.9378	1.0285	2.6957	2.6740	1.6368	3.5934	2.8711		2.5107	2.5107
H10	2.0502	2.9378	2.6740	1.0285	2.6957	2.8711	1.6368	3.5934	2.5107		2.5107
H11	2.0502	2.9378	2.6957	2.6740	1.0285	3.5934	2.8711	1.6368	2.5107	2.5107

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	108.294	C1	N3	H9	108.553
C1	N4	H7	108.294	C1	N4	H10	108.553
C1	N5	H8	108.294	C1	N5	H11	108.553
H2	C1	N3	106.619	H2	C1	N4	106.619
H2	C1	N5	106.619	N3	C1	N4	112.167
N3	C1	N5	112.167	N4	C1	N5	112.167
H6	N3	H9	105.517	H7	N4	H10	105.517
H8	N5	H11	105.517

All results from a given calculation for CH₇N₃ (triaminomethane)

using model chemistry: BLYP/6-31G(2df,p)

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	0.045
2	H	0.080
3	N	-0.440
4	N	-0.440
5	N	-0.440
6	H	0.211
7	H	0.211
8	H	0.211
9	H	0.187
10	H	0.187
11	H	0.187

<r²>	83.486
(<r²>)^1/2	9.137

All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₇N₃ (triaminomethane)