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	hartrees
Energy at 0K	-206.352450
Energy at 298.15K	-206.362525
HF Energy	-206.352450
Nuclear repulsion energy	136.921680

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3443	3407	5.38
2	A	3352	3317	16.63
3	A	2965	2934	35.71
4	A	1642	1625	65.87
5	A	1339	1325	0.20
6	A	925	916	13.34
7	A	847	838	0.00
8	A	546	540	21.22
9	A	319	316	65.00
10	E	3443	3407	2.77
10	E	3443	3407	2.77
11	E	3356	3321	6.46
11	E	3356	3321	6.46
12	E	1654	1637	25.91
12	E	1654	1637	25.91
13	E	1379	1365	20.20
13	E	1379	1365	20.20
14	E	1199	1186	44.11
14	E	1199	1186	44.11
15	E	1020	1009	51.48
15	E	1020	1009	51.48
16	E	883	874	246.57
16	E	883	874	246.57
17	E	426	421	37.85
17	E	426	421	37.85
18	E	285	282	23.88
18	E	285	282	23.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.365
H2	0.000	0.000	1.470
N3	0.000	1.405	-0.053
N4	1.217	-0.703	-0.053
N5	-1.217	-0.703	-0.053
H6	0.893	1.827	0.227
H7	1.136	-1.687	0.227
H8	-2.029	-0.141	0.227
H9	-0.029	1.446	-1.079
H10	1.267	-0.698	-1.079
H11	-1.238	-0.748	-1.079

	C1	H2	N3	N4	N5	H6	H7	H8	H9	H10	H11
C1		1.1050	1.4659	1.4659	1.4659	2.0383	2.0383	2.0383	2.0440	2.0440	2.0440
H2	1.1050		2.0720	2.0720	2.0720	2.3836	2.3836	2.3836	2.9309	2.9309	2.9309
N3	1.4659	2.0720		2.4337	2.4337	1.0261	3.3057	2.5656	1.0275	2.6612	2.6876
N4	1.4659	2.0720	2.4337		2.4337	2.5656	1.0261	3.3057	2.6876	1.0275	2.6612
N5	1.4659	2.0720	2.4337	2.4337		3.3057	2.5656	1.0261	2.6612	2.6876	1.0275
H6	2.0383	2.3836	1.0261	2.5656	3.3057		3.5222	3.5222	1.6428	2.8673	3.5885
H7	2.0383	2.3836	3.3057	1.0261	2.5656	3.5222		3.5222	3.5885	1.6428	2.8673
H8	2.0383	2.3836	2.5656	3.3057	1.0261	3.5222	3.5222		2.8673	3.5885	1.6428
H9	2.0440	2.9309	1.0275	2.6876	2.6612	1.6428	3.5885	2.8673		2.5057	2.5057
H10	2.0440	2.9309	2.6612	1.0275	2.6876	2.8673	1.6428	3.5885	2.5057		2.5057
H11	2.0440	2.9309	2.6876	2.6612	1.0275	3.5885	2.8673	1.6428	2.5057	2.5057

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	108.465	C1	N3	H9	108.853
C1	N4	H7	108.465	C1	N4	H10	108.853
C1	N5	H8	108.465	C1	N5	H11	108.853
H2	C1	N3	106.558	H2	C1	N4	106.558
H2	C1	N5	106.558	N3	C1	N4	112.221
N3	C1	N5	112.221	N4	C1	N5	112.221
H6	N3	H9	106.246	H7	N4	H10	106.246
H8	N5	H11	106.246

All results from a given calculation for CH₇N₃ (triaminomethane)

using model chemistry: PBEPBE/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	0.071
2	H	0.222
3	N	-0.691
4	N	-0.691
5	N	-0.691
6	H	0.315
7	H	0.315
8	H	0.315
9	H	0.279
10	H	0.279
11	H	0.279

<r²>	83.085
(<r²>)^1/2	9.115

All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for CH₇N₃ (triaminomethane)