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	hartrees
Energy at 0K	-206.423221
Energy at 298.15K	-206.433352
HF Energy	-206.423221
Nuclear repulsion energy	138.194616

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3598	3454	0.46
2	A	3502	3362	2.17
3	A	3057	2935	31.16
4	A	1650	1584	60.49
5	A	1358	1304	2.93
6	A	924	887	15.73
7	A	853	819	11.03
8	A	566	543	15.81
9	A	325	312	62.37
10	E	3599	3455	0.91
10	E	3599	3455	0.91
11	E	3506	3366	0.22
11	E	3506	3366	0.22
12	E	1657	1591	33.96
12	E	1657	1591	33.96
13	E	1420	1364	24.63
13	E	1420	1363	24.63
14	E	1229	1179	56.43
14	E	1229	1179	56.43
15	E	1050	1008	47.03
15	E	1050	1008	47.03
16	E	872	837	235.28
16	E	872	837	235.27
17	E	447	429	41.45
17	E	447	429	41.45
18	E	270	260	22.94
18	E	270	260	22.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.365
H2	0.000	0.000	1.461
N3	0.000	1.389	-0.054
N4	1.203	-0.694	-0.054
N5	-1.203	-0.694	-0.054
H6	0.867	1.835	0.223
H7	1.156	-1.669	0.223
H8	-2.023	-0.166	0.223
H9	-0.070	1.453	-1.064
H10	1.293	-0.666	-1.064
H11	-1.223	-0.787	-1.064

	C1	H2	N3	N4	N5	H6	H7	H8	H9	H10	H11
C1		1.0952	1.4508	1.4508	1.4508	2.0346	2.0346	2.0346	2.0396	2.0396	2.0396
H2	1.0952		2.0549	2.0549	2.0549	2.3770	2.3770	2.3770	2.9139	2.9139	2.9139
N3	1.4508	2.0549		2.4057	2.4057	1.0139	3.2804	2.5667	1.0150	2.6298	2.6930
N4	1.4508	2.0549	2.4057		2.4057	2.5667	1.0139	3.2804	2.6930	1.0150	2.6298
N5	1.4508	2.0549	2.4057	2.4057		3.2804	2.5667	1.0139	2.6298	2.6930	1.0150
H6	2.0346	2.3770	1.0139	2.5667	3.2804		3.5155	3.5155	1.6378	2.8451	3.5922
H7	2.0346	2.3770	3.2804	1.0139	2.5667	3.5155		3.5155	3.5922	1.6378	2.8451
H8	2.0346	2.3770	2.5667	3.2804	1.0139	3.5155	3.5155		2.8451	3.5922	1.6378
H9	2.0396	2.9139	1.0150	2.6930	2.6298	1.6378	3.5922	2.8451		2.5194	2.5194
H10	2.0396	2.9139	2.6298	1.0150	2.6930	2.8451	1.6378	3.5922	2.5194		2.5194
H11	2.0396	2.9139	2.6930	2.6298	1.0150	3.5922	2.8451	1.6378	2.5194	2.5194

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	110.014	C1	N3	H9	110.366
C1	N4	H7	110.014	C1	N4	H10	110.366
C1	N5	H8	110.014	C1	N5	H11	110.366
H2	C1	N3	106.794	H2	C1	N4	106.794
H2	C1	N5	106.794	N3	C1	N4	112.011
N3	C1	N5	112.011	N4	C1	N5	112.011
H6	N3	H9	107.659	H7	N4	H10	107.659
H8	N5	H11	107.659

All results from a given calculation for CH₇N₃ (triaminomethane)

using model chemistry: HSEh1PBE/TZVP

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	-0.134
2	H	0.147
3	N	-0.395
4	N	-0.395
5	N	-0.395
6	H	0.205
7	H	0.205
8	H	0.205
9	H	0.186
10	H	0.186
11	H	0.186

<r²>	81.950
(<r²>)^1/2	9.053

All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: HSEh1PBE/TZVP

States and conformations

All results from a given calculation for CH₇N₃ (triaminomethane)