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	hartrees
Energy at 0K	-206.344635
Energy at 298.15K	-206.354766
HF Energy	-206.344635
Nuclear repulsion energy	138.203398

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3594	3440	0.03
2	A	3500	3350	2.56
3	A	3045	2914	34.59
4	A	1642	1572	46.90
5	A	1366	1307	1.77
6	A	941	901	11.40
7	A	878	840	0.39
8	A	562	538	17.41
9	A	304	291	62.20
10	E	3595	3440	0.43
10	E	3595	3440	0.43
11	E	3504	3353	0.03
11	E	3504	3353	0.03
12	E	1654	1583	24.36
12	E	1654	1583	24.36
13	E	1418	1357	24.99
13	E	1418	1357	25.00
14	E	1235	1182	53.55
14	E	1235	1182	53.55
15	E	1060	1015	35.70
15	E	1060	1015	35.70
16	E	912	873	218.50
16	E	912	873	218.50
17	E	442	423	35.30
17	E	442	423	35.30
18	E	276	264	19.30
18	E	276	264	19.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.366
H2	0.000	0.000	1.465
N3	0.000	1.391	-0.053
N4	1.205	-0.695	-0.053
N5	-1.205	-0.695	-0.053
H6	0.883	1.813	0.220
H7	1.128	-1.671	0.220
H8	-2.011	-0.141	0.220
H9	-0.029	1.430	-1.069
H10	1.253	-0.690	-1.069
H11	-1.224	-0.740	-1.069

	C1	H2	N3	N4	N5	H6	H7	H8	H9	H10	H11
C1		1.0989	1.4527	1.4527	1.4527	2.0215	2.0215	2.0215	2.0262	2.0262	2.0262
H2	1.0989		2.0589	2.0589	2.0589	2.3695	2.3695	2.3695	2.9099	2.9099	2.9099
N3	1.4527	2.0589		2.4092	2.4092	1.0161	3.2747	2.5433	1.0172	2.6329	2.6594
N4	1.4527	2.0589	2.4092		2.4092	2.5433	1.0161	3.2747	2.6594	1.0172	2.6329
N5	1.4527	2.0589	2.4092	2.4092		3.2747	2.5433	1.0161	2.6329	2.6594	1.0172
H6	2.0215	2.3695	1.0161	2.5433	3.2747		3.4923	3.4923	1.6251	2.8392	3.5524
H7	2.0215	2.3695	3.2747	1.0161	2.5433	3.4923		3.4923	3.5524	1.6251	2.8392
H8	2.0215	2.3695	2.5433	3.2747	1.0161	3.4923	3.4923		2.8392	3.5524	1.6251
H9	2.0262	2.9099	1.0172	2.6594	2.6329	1.6251	3.5524	2.8392		2.4775	2.4775
H10	2.0262	2.9099	2.6329	1.0172	2.6594	2.8392	1.6251	3.5524	2.4775		2.4775
H11	2.0262	2.9099	2.6594	2.6329	1.0172	3.5524	2.8392	1.6251	2.4775	2.4775

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	108.647	C1	N3	H9	108.963
C1	N4	H7	108.647	C1	N4	H10	108.963
C1	N5	H8	108.647	C1	N5	H11	108.963
H2	C1	N3	106.766	H2	C1	N4	106.766
H2	C1	N5	106.766	N3	C1	N4	112.036
N3	C1	N5	112.036	N4	C1	N5	112.036
H6	N3	H9	106.118	H7	N4	H10	106.118
H8	N5	H11	106.118

All results from a given calculation for CH₇N₃ (triaminomethane)

using model chemistry: PBE1PBE/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	0.080
2	H	0.125
3	N	-0.550
4	N	-0.550
5	N	-0.550
6	H	0.253
7	H	0.253
8	H	0.253
9	H	0.229
10	H	0.229
11	H	0.229

<r²>	81.293
(<r²>)^1/2	9.016

All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: PBE1PBE/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₇N₃ (triaminomethane)