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	hartrees
Energy at 0K	-206.673568
Energy at 298.15K	-206.683591
HF Energy	-206.673568
Nuclear repulsion energy	137.675149

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3547	3437	0.59
2	A	3462	3354	3.17
3	A	3030	2935	28.76
4	A	1643	1592	47.79
5	A	1346	1304	1.87
6	A	915	887	18.13
7	A	840	814	4.69
8	A	557	540	10.81
9	A	302	292	54.46
10	E	3547	3437	0.63
10	E	3547	3437	0.63
11	E	3465	3357	0.73
11	E	3465	3357	0.73
12	E	1650	1599	27.18
12	E	1650	1599	27.18
13	E	1415	1371	19.88
13	E	1415	1371	19.88
14	E	1211	1173	45.55
14	E	1211	1173	45.55
15	E	1030	998	50.59
15	E	1030	998	50.58
16	E	870	843	222.07
16	E	870	843	222.07
17	E	441	427	36.12
17	E	441	427	36.12
18	E	253	245	19.34
18	E	253	245	19.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.367
H2	0.000	0.000	1.459
N3	0.000	1.397	-0.054
N4	1.209	-0.698	-0.054
N5	-1.209	-0.698	-0.054
H6	0.869	1.841	0.220
H7	1.160	-1.673	0.220
H8	-2.029	-0.168	0.220
H9	-0.067	1.461	-1.064
H10	1.299	-0.673	-1.064
H11	-1.232	-0.789	-1.064

	C1	H2	N3	N4	N5	H6	H7	H8	H9	H10	H11
C1		1.0921	1.4584	1.4584	1.4584	2.0410	2.0410	2.0410	2.0463	2.0463	2.0463
H2	1.0921		2.0586	2.0586	2.0586	2.3828	2.3828	2.3828	2.9163	2.9163	2.9163
N3	1.4584	2.0586		2.4188	2.4188	1.0137	3.2927	2.5766	1.0146	2.6438	2.7046
N4	1.4584	2.0586	2.4188		2.4188	2.5766	1.0137	3.2927	2.7046	1.0146	2.6438
N5	1.4584	2.0586	2.4188	2.4188		3.2927	2.5766	1.0137	2.6438	2.7046	1.0146
H6	2.0410	2.3828	1.0137	2.5766	3.2927		3.5259	3.5259	1.6340	2.8553	3.6027
H7	2.0410	2.3828	3.2927	1.0137	2.5766	3.5259		3.5259	3.6027	1.6340	2.8553
H8	2.0410	2.3828	2.5766	3.2927	1.0137	3.5259	3.5259		2.8553	3.6027	1.6340
H9	2.0463	2.9163	1.0146	2.7046	2.6438	1.6340	3.6027	2.8553		2.5340	2.5340
H10	2.0463	2.9163	2.6438	1.0146	2.7046	2.8553	1.6340	3.6027	2.5340		2.5340
H11	2.0463	2.9163	2.7046	2.6438	1.0146	3.6027	2.8553	1.6340	2.5340	2.5340

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	109.992	C1	N3	H9	110.384
C1	N4	H7	109.992	C1	N4	H10	110.384
C1	N5	H8	109.992	C1	N5	H11	110.384
H2	C1	N3	106.754	H2	C1	N4	106.754
H2	C1	N5	106.754	N3	C1	N4	112.046
N3	C1	N5	112.046	N4	C1	N5	112.046
H6	N3	H9	107.330	H7	N4	H10	107.330
H8	N5	H11	107.330

All results from a given calculation for CH₇N₃ (triaminomethane)

using model chemistry: B3LYP/cc-pVQZ

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	0.285
2	H	0.100
3	N	-0.376
4	N	-0.376
5	N	-0.376
6	H	0.137
7	H	0.137
8	H	0.137
9	H	0.111
10	H	0.111
11	H	0.111

<r²>	82.676
(<r²>)^1/2	9.093

All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: B3LYP/cc-pVQZ

States and conformations

All results from a given calculation for CH₇N₃ (triaminomethane)