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	hartrees
Energy at 0K	-206.524602
Energy at 298.15K	-206.534780
HF Energy	-206.524602
Nuclear repulsion energy	138.085510

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3609	3434	0.15
2	A	3508	3338	4.62
3	A	3076	2926	38.37
4	A	1660	1579	50.63
5	A	1374	1307	1.92
6	A	939	893	13.20
7	A	884	841	0.56
8	A	562	535	21.24
9	A	314	299	75.27
10	E	3610	3434	0.17
10	E	3610	3434	0.17
11	E	3512	3342	0.28
11	E	3512	3342	0.28
12	E	1672	1591	25.32
12	E	1672	1591	25.32
13	E	1431	1361	28.01
13	E	1431	1361	28.02
14	E	1237	1177	62.79
14	E	1237	1177	62.79
15	E	1062	1011	42.83
15	E	1062	1011	42.83
16	E	910	866	239.85
16	E	910	866	239.85
17	E	446	424	40.31
17	E	446	424	40.30
18	E	291	277	21.66
18	E	291	277	21.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.363
H2	0.000	0.000	1.460
N3	0.000	1.392	-0.054
N4	1.206	-0.696	-0.054
N5	-1.206	-0.696	-0.054
H6	0.873	1.822	0.238
H7	1.142	-1.667	0.238
H8	-2.014	-0.155	0.238
H9	-0.015	1.439	-1.070
H10	1.254	-0.706	-1.070
H11	-1.238	-0.733	-1.070

	C1	H2	N3	N4	N5	H6	H7	H8	H9	H10	H11
C1		1.0965	1.4534	1.4534	1.4534	2.0242	2.0242	2.0242	2.0313	2.0313	2.0313
H2	1.0965		2.0569	2.0569	2.0569	2.3610	2.3610	2.3610	2.9108	2.9108	2.9108
N3	1.4534	2.0569		2.4112	2.4112	1.0159	3.2781	2.5569	1.0173	2.6470	2.6610
N4	1.4534	2.0569	2.4112		2.4112	2.5569	1.0159	3.2781	2.6610	1.0173	2.6470
N5	1.4534	2.0569	2.4112	2.4112		3.2781	2.5569	1.0159	2.6470	2.6610	1.0173
H6	2.0242	2.3610	1.0159	2.5569	3.2781		3.4993	3.4993	1.6273	2.8722	3.5632
H7	2.0242	2.3610	3.2781	1.0159	2.5569	3.4993		3.4993	3.5632	1.6273	2.8722
H8	2.0242	2.3610	2.5569	3.2781	1.0159	3.4993	3.4993		2.8722	3.5632	1.6273
H9	2.0313	2.9108	1.0173	2.6610	2.6470	1.6273	3.5632	2.8722		2.4922	2.4922
H10	2.0313	2.9108	2.6470	1.0173	2.6610	2.8722	1.6273	3.5632	2.4922		2.4922
H11	2.0313	2.9108	2.6610	2.6470	1.0173	3.5632	2.8722	1.6273	2.4922	2.4922

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	108.827	C1	N3	H9	109.331
C1	N4	H7	108.827	C1	N4	H10	109.331
C1	N5	H8	108.827	C1	N5	H11	109.331
H2	C1	N3	106.703	H2	C1	N4	106.703
H2	C1	N5	106.703	N3	C1	N4	112.092
N3	C1	N5	112.092	N4	C1	N5	112.092
H6	N3	H9	106.338	H7	N4	H10	106.338
H8	N5	H11	106.338

All results from a given calculation for CH₇N₃ (triaminomethane)

using model chemistry: mPW1PW91/6-31G**

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	0.189
2	H	0.146
3	N	-0.614
4	N	-0.614
5	N	-0.614
6	H	0.265
7	H	0.265
8	H	0.265
9	H	0.237
10	H	0.237
11	H	0.237

<r²>	81.521
(<r²>)^1/2	9.029

All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: mPW1PW91/6-31G**

States and conformations

All results from a given calculation for CH₇N₃ (triaminomethane)