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	hartrees
Energy at 0K	-206.610288
Energy at 298.15K	-206.620409
HF Energy	-206.610288
Nuclear repulsion energy	137.347826

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3512	3383	5.82
2	A	3426	3300	14.92
3	A	3059	2946	38.41
4	A	1697	1635	61.56
5	A	1375	1324	0.57
6	A	950	915	13.75
7	A	865	834	0.33
8	A	544	524	23.66
9	A	316	305	70.47
10	E	3512	3383	2.36
10	E	3512	3383	2.36
11	E	3428	3302	4.36
11	E	3428	3302	4.36
12	E	1709	1646	25.15
12	E	1709	1646	25.15
13	E	1427	1375	22.82
13	E	1427	1375	22.82
14	E	1225	1180	53.15
14	E	1225	1180	53.14
15	E	1042	1003	59.72
15	E	1042	1003	59.72
16	E	915	882	235.47
16	E	915	882	235.45
17	E	428	412	39.84
17	E	428	412	39.84
18	E	284	274	23.09
18	E	284	274	23.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.368
H2	0.000	0.000	1.462
N3	0.000	1.401	-0.054
N4	1.214	-0.701	-0.054
N5	-1.214	-0.701	-0.054
H6	0.881	1.828	0.231
H7	1.142	-1.676	0.231
H8	-2.023	-0.151	0.231
H9	-0.022	1.444	-1.074
H10	1.261	-0.703	-1.074
H11	-1.239	-0.741	-1.074

	C1	H2	N3	N4	N5	H6	H7	H8	H9	H10	H11
C1		1.0941	1.4635	1.4635	1.4635	2.0332	2.0332	2.0332	2.0404	2.0404	2.0404
H2	1.0941		2.0647	2.0647	2.0647	2.3727	2.3727	2.3727	2.9181	2.9181	2.9181
N3	1.4635	2.0647		2.4270	2.4270	1.0192	3.2952	2.5659	1.0206	2.6565	2.6765
N4	1.4635	2.0647	2.4270		2.4270	2.5659	1.0192	3.2952	2.6765	1.0206	2.6565
N5	1.4635	2.0647	2.4270	2.4270		3.2952	2.5659	1.0192	2.6565	2.6765	1.0206
H6	2.0332	2.3727	1.0192	2.5659	3.2952		3.5136	3.5136	1.6326	2.8725	3.5768
H7	2.0332	2.3727	3.2952	1.0192	2.5659	3.5136		3.5136	3.5768	1.6326	2.8725
H8	2.0332	2.3727	2.5659	3.2952	1.0192	3.5136	3.5136		2.8725	3.5768	1.6326
H9	2.0404	2.9181	1.0206	2.6765	2.6565	1.6326	3.5768	2.8725		2.5008	2.5008
H10	2.0404	2.9181	2.6565	1.0206	2.6765	2.8725	1.6326	3.5768	2.5008		2.5008
H11	2.0404	2.9181	2.6765	2.6565	1.0206	3.5768	2.8725	1.6326	2.5008	2.5008

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	108.636	C1	N3	H9	109.149
C1	N4	H7	108.636	C1	N4	H10	109.149
C1	N5	H8	108.636	C1	N5	H11	109.149
H2	C1	N3	106.771	H2	C1	N4	106.771
H2	C1	N5	106.771	N3	C1	N4	112.031
N3	C1	N5	112.031	N4	C1	N5	112.031
H6	N3	H9	106.339	H7	N4	H10	106.339
H8	N5	H11	106.339

All results from a given calculation for CH₇N₃ (triaminomethane)

using model chemistry: TPSSh/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	0.147
2	H	0.212
3	N	-0.716
4	N	-0.716
5	N	-0.716
6	H	0.316
7	H	0.316
8	H	0.316
9	H	0.281
10	H	0.281
11	H	0.281

<r²>	82.598
(<r²>)^1/2	9.088

All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: TPSSh/6-311G*

States and conformations

All results from a given calculation for CH₇N₃ (triaminomethane)