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	hartrees
Energy at 0K	-206.409902
Energy at 298.15K	-206.419981
HF Energy	-206.409902
Nuclear repulsion energy	138.290217

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3589	3449	0.25
2	A	3497	3360	3.36
3	A	3043	2925	31.09
4	A	1638	1574	49.94
5	A	1356	1303	1.96
6	A	927	891	14.44
7	A	861	828	4.20
8	A	562	540	13.89
9	A	302	290	55.82
10	E	3589	3449	0.60
10	E	3589	3449	0.60
11	E	3500	3364	0.29
11	E	3500	3364	0.29
12	E	1648	1584	28.23
12	E	1648	1584	28.23
13	E	1413	1358	22.47
13	E	1413	1358	22.48
14	E	1227	1179	52.65
14	E	1227	1179	52.66
15	E	1051	1010	42.17
15	E	1051	1010	42.16
16	E	889	854	221.66
16	E	889	854	221.67
17	E	441	424	37.13
17	E	441	424	37.14
18	E	259	249	20.10
18	E	259	249	20.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.366
H2	0.000	0.000	1.461
N3	0.000	1.389	-0.053
N4	1.203	-0.695	-0.053
N5	-1.203	-0.695	-0.053
H6	0.877	1.822	0.216
H7	1.140	-1.670	0.216
H8	-2.016	-0.152	0.216
H9	-0.056	1.441	-1.065
H10	1.276	-0.672	-1.065
H11	-1.220	-0.769	-1.065

	C1	H2	N3	N4	N5	H6	H7	H8	H9	H10	H11
C1		1.0951	1.4510	1.4510	1.4510	2.0276	2.0276	2.0276	2.0316	2.0316	2.0316
H2	1.0951		2.0547	2.0547	2.0547	2.3746	2.3746	2.3746	2.9086	2.9086	2.9086
N3	1.4510	2.0547		2.4063	2.4063	1.0139	3.2759	2.5521	1.0150	2.6271	2.6779
N4	1.4510	2.0547	2.4063		2.4063	2.5521	1.0139	3.2759	2.6779	1.0150	2.6271
N5	1.4510	2.0547	2.4063	2.4063		3.2759	2.5521	1.0139	2.6271	2.6779	1.0150
H6	2.0276	2.3746	1.0139	2.5521	3.2759		3.5022	3.5022	1.6296	2.8322	3.5708
H7	2.0276	2.3746	3.2759	1.0139	2.5521	3.5022		3.5022	3.5708	1.6296	2.8322
H8	2.0276	2.3746	2.5521	3.2759	1.0139	3.5022	3.5022		2.8322	3.5708	1.6296
H9	2.0316	2.9086	1.0150	2.6779	2.6271	1.6296	3.5708	2.8322		2.4979	2.4979
H10	2.0316	2.9086	2.6271	1.0150	2.6779	2.8322	1.6296	3.5708	2.4979		2.4979
H11	2.0316	2.9086	2.6779	2.6271	1.0150	3.5708	2.8322	1.6296	2.4979	2.4979

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	109.407	C1	N3	H9	109.671
C1	N4	H7	109.407	C1	N4	H10	109.671
C1	N5	H8	109.407	C1	N5	H11	109.671
H2	C1	N3	106.773	H2	C1	N4	106.773
H2	C1	N5	106.773	N3	C1	N4	112.029
N3	C1	N5	112.029	N4	C1	N5	112.029
H6	N3	H9	106.875	H7	N4	H10	106.875
H8	N5	H11	106.875

All results from a given calculation for CH₇N₃ (triaminomethane)

using model chemistry: PBE1PBE/cc-pVTZ

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	0.133
2	H	0.089
3	N	-0.314
4	N	-0.314
5	N	-0.314
6	H	0.134
7	H	0.134
8	H	0.134
9	H	0.106
10	H	0.106
11	H	0.106

<r²>	81.602
(<r²>)^1/2	9.033

All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

All results from a given calculation for CH₇N₃ (triaminomethane)