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	hartrees
Energy at 0K	-206.353516
Energy at 298.15K	-206.363697
HF Energy	-206.353516
Nuclear repulsion energy	138.112321

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3599	3435	0.24
2	A	3498	3338	5.12
3	A	3066	2926	38.18
4	A	1654	1578	51.24
5	A	1371	1309	1.67
6	A	939	896	12.81
7	A	884	844	0.54
8	A	564	538	21.49
9	A	316	301	74.10
10	E	3600	3435	0.14
10	E	3600	3435	0.14
11	E	3502	3341	0.34
11	E	3502	3341	0.34
12	E	1667	1591	25.03
12	E	1667	1591	25.03
13	E	1426	1361	28.57
13	E	1426	1361	28.58
14	E	1236	1180	61.82
14	E	1236	1180	61.83
15	E	1062	1013	41.81
15	E	1062	1013	41.81
16	E	910	869	239.14
16	E	910	869	239.14
17	E	446	425	39.88
17	E	446	425	39.88
18	E	291	278	21.72
18	E	291	278	21.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.364
H2	0.000	0.000	1.462
N3	0.000	1.391	-0.054
N4	1.205	-0.696	-0.054
N5	-1.205	-0.696	-0.054
H6	0.876	1.820	0.235
H7	1.138	-1.668	0.235
H8	-2.014	-0.151	0.235
H9	-0.018	1.435	-1.071
H10	1.252	-0.702	-1.071
H11	-1.234	-0.733	-1.071

	C1	H2	N3	N4	N5	H6	H7	H8	H9	H10	H11
C1		1.0981	1.4529	1.4529	1.4529	2.0238	2.0238	2.0238	2.0299	2.0299	2.0299
H2	1.0981		2.0579	2.0579	2.0579	2.3634	2.3634	2.3634	2.9119	2.9119	2.9119
N3	1.4529	2.0579		2.4100	2.4100	1.0169	3.2774	2.5533	1.0184	2.6430	2.6590
N4	1.4529	2.0579	2.4100		2.4100	2.5533	1.0169	3.2774	2.6590	1.0184	2.6430
N5	1.4529	2.0579	2.4100	2.4100		3.2774	2.5533	1.0169	2.6430	2.6590	1.0184
H6	2.0238	2.3634	1.0169	2.5533	3.2774		3.4981	3.4981	1.6285	2.8650	3.5600
H7	2.0238	2.3634	3.2774	1.0169	2.5533	3.4981		3.4981	3.5600	1.6285	2.8650
H8	2.0238	2.3634	2.5533	3.2774	1.0169	3.4981	3.4981		2.8650	3.5600	1.6285
H9	2.0299	2.9119	1.0184	2.6590	2.6430	1.6285	3.5600	2.8650		2.4860	2.4860
H10	2.0299	2.9119	2.6430	1.0184	2.6590	2.8650	1.6285	3.5600	2.4860		2.4860
H11	2.0299	2.9119	2.6590	2.6430	1.0184	3.5600	2.8650	1.6285	2.4860	2.4860

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	108.769	C1	N3	H9	109.187
C1	N4	H7	108.769	C1	N4	H10	109.187
C1	N5	H8	108.769	C1	N5	H11	109.187
H2	C1	N3	106.727	H2	C1	N4	106.727
H2	C1	N5	106.727	N3	C1	N4	112.071
N3	C1	N5	112.071	N4	C1	N5	112.071
H6	N3	H9	106.286	H7	N4	H10	106.286
H8	N5	H11	106.286

All results from a given calculation for CH₇N₃ (triaminomethane)

using model chemistry: HSEh1PBE/6-31G**

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	0.186
2	H	0.142
3	N	-0.607
4	N	-0.607
5	N	-0.607
6	H	0.263
7	H	0.263
8	H	0.263
9	H	0.234
10	H	0.234
11	H	0.234

<r²>	81.502
(<r²>)^1/2	9.028

All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: HSEh1PBE/6-31G**

States and conformations

All results from a given calculation for CH₇N₃ (triaminomethane)