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	hartrees
Energy at 0K	-206.395350
Energy at 298.15K	-206.405492
HF Energy	-206.146355
Nuclear repulsion energy	137.831154

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3581	3420	0.00
2	A	3488	3331	2.48
3	A	3071	2933	33.38
4	A	1656	1582	45.33
5	A	1372	1310	1.84
6	A	951	908	11.93
7	A	873	834	0.03
8	A	561	536	17.42
9	A	306	292	62.77
10	E	3581	3420	0.33
10	E	3581	3420	0.33
11	E	3492	3335	0.00
11	E	3492	3335	0.00
12	E	1667	1592	21.86
12	E	1667	1592	21.86
13	E	1431	1367	23.85
13	E	1431	1367	23.84
14	E	1235	1179	51.54
14	E	1234	1179	51.54
15	E	1058	1010	39.80
15	E	1058	1010	39.79
16	E	920	879	217.07
16	E	920	879	217.08
17	E	443	423	34.07
17	E	443	423	34.08
18	E	277	265	19.22
18	E	277	264	19.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.369
H2	0.000	0.000	1.464
N3	0.000	1.396	-0.054
N4	1.209	-0.698	-0.054
N5	-1.209	-0.698	-0.054
H6	0.884	1.817	0.218
H7	1.132	-1.674	0.218
H8	-2.016	-0.143	0.218
H9	-0.028	1.433	-1.070
H10	1.255	-0.692	-1.070
H11	-1.227	-0.741	-1.070

	C1	H2	N3	N4	N5	H6	H7	H8	H9	H10	H11
C1		1.0952	1.4587	1.4587	1.4587	2.0265	2.0265	2.0265	2.0308	2.0308	2.0308
H2	1.0952		2.0623	2.0623	2.0623	2.3742	2.3742	2.3742	2.9113	2.9113	2.9113
N3	1.4587	2.0623		2.4180	2.4180	1.0161	3.2834	2.5510	1.0172	2.6395	2.6653
N4	1.4587	2.0623	2.4180		2.4180	2.5510	1.0161	3.2834	2.6653	1.0172	2.6395
N5	1.4587	2.0623	2.4180	2.4180		3.2834	2.5510	1.0161	2.6395	2.6653	1.0172
H6	2.0265	2.3742	1.0161	2.5510	3.2834		3.5003	3.5003	1.6244	2.8449	3.5578
H7	2.0265	2.3742	3.2834	1.0161	2.5510	3.5003		3.5003	3.5578	1.6244	2.8449
H8	2.0265	2.3742	2.5510	3.2834	1.0161	3.5003	3.5003		2.8449	3.5578	1.6244
H9	2.0308	2.9113	1.0172	2.6653	2.6395	1.6244	3.5578	2.8449		2.4822	2.4822
H10	2.0308	2.9113	2.6395	1.0172	2.6653	2.8449	1.6244	3.5578	2.4822		2.4822
H11	2.0308	2.9113	2.6653	2.6395	1.0172	3.5578	2.8449	1.6244	2.4822	2.4822

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	108.626	C1	N3	H9	108.918
C1	N4	H7	108.626	C1	N4	H10	108.918
C1	N5	H8	108.626	C1	N5	H11	108.918
H2	C1	N3	106.851	H2	C1	N4	106.851
H2	C1	N5	106.851	N3	C1	N4	111.960
N3	C1	N5	111.960	N4	C1	N5	111.960
H6	N3	H9	106.056	H7	N4	H10	106.056
H8	N5	H11	106.056

All results from a given calculation for CH₇N₃ (triaminomethane)

using model chemistry: B2PLYP/6-31G(2df,p)

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	0.091
2	H	0.110
3	N	-0.529
4	N	-0.529
5	N	-0.529
6	H	0.243
7	H	0.243
8	H	0.243
9	H	0.219
10	H	0.219
11	H	0.219

<r²>	81.836
(<r²>)^1/2	9.046

All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: B2PLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₇N₃ (triaminomethane)