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	hartrees
Energy at 0K	-206.503917
Energy at 298.15K	-206.514110
HF Energy	-206.503917
Nuclear repulsion energy	137.987244

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3584	3399	0.51
2	A	3484	3304	5.67
3	A	3091	2932	37.79
4	A	1691	1603	53.20
5	A	1389	1317	1.44
6	A	955	906	12.93
7	A	895	848	0.03
8	A	561	532	22.70
9	A	316	300	80.87
10	E	3584	3399	0.06
10	E	3584	3399	0.06
11	E	3487	3307	0.48
11	E	3487	3307	0.48
12	E	1703	1615	24.71
12	E	1703	1615	24.71
13	E	1443	1368	29.48
13	E	1443	1368	29.48
14	E	1247	1182	63.80
14	E	1247	1182	63.80
15	E	1071	1015	47.10
15	E	1071	1015	47.10
16	E	932	884	239.69
16	E	932	884	239.69
17	E	446	423	40.47
17	E	446	423	40.47
18	E	294	278	22.15
18	E	294	278	22.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.363
H2	0.000	0.000	1.458
N3	0.000	1.393	-0.054
N4	1.206	-0.697	-0.054
N5	-1.206	-0.697	-0.054
H6	0.873	1.823	0.242
H7	1.142	-1.668	0.242
H8	-2.015	-0.155	0.242
H9	-0.007	1.439	-1.072
H10	1.250	-0.713	-1.072
H11	-1.243	-0.726	-1.072

	C1	H2	N3	N4	N5	H6	H7	H8	H9	H10	H11
C1		1.0959	1.4542	1.4542	1.4542	2.0248	2.0248	2.0248	2.0323	2.0323	2.0323
H2	1.0959		2.0566	2.0566	2.0566	2.3589	2.3589	2.3589	2.9114	2.9114	2.9114
N3	1.4542	2.0566		2.4130	2.4130	1.0176	3.2804	2.5585	1.0189	2.6524	2.6592
N4	1.4542	2.0566	2.4130		2.4130	2.5585	1.0176	3.2804	2.6592	1.0189	2.6524
N5	1.4542	2.0566	2.4130	2.4130		3.2804	2.5585	1.0176	2.6524	2.6592	1.0189
H6	2.0248	2.3589	1.0176	2.5585	3.2804		3.5008	3.5008	1.6282	2.8812	3.5641
H7	2.0248	2.3589	3.2804	1.0176	2.5585	3.5008		3.5008	3.5641	1.6282	2.8812
H8	2.0248	2.3589	2.5585	3.2804	1.0176	3.5008	3.5008		2.8812	3.5641	1.6282
H9	2.0323	2.9114	1.0189	2.6592	2.6524	1.6282	3.5641	2.8812		2.4929	2.4929
H10	2.0323	2.9114	2.6524	1.0189	2.6592	2.8812	1.6282	3.5641	2.4929		2.4929
H11	2.0323	2.9114	2.6592	2.6524	1.0189	3.5641	2.8812	1.6282	2.4929	2.4929

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	108.714	C1	N3	H9	109.257
C1	N4	H7	108.714	C1	N4	H10	109.257
C1	N5	H8	108.714	C1	N5	H11	109.257
H2	C1	N3	106.664	H2	C1	N4	106.664
H2	C1	N5	106.664	N3	C1	N4	112.127
N3	C1	N5	112.127	N4	C1	N5	112.127
H6	N3	H9	106.174	H7	N4	H10	106.174
H8	N5	H11	106.174

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	0.145
2	H	0.182
3	N	-0.730
4	N	-0.730
5	N	-0.730
6	H	0.325
7	H	0.325
8	H	0.325
9	H	0.296
10	H	0.296
11	H	0.296

<r²>	81.669
(<r²>)^1/2	9.037

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)