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	hartrees
Energy at 0K	-39.561805
Energy at 298.15K	-39.571832
HF Energy	-39.561805
Nuclear repulsion energy	80.572457

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3537	3415	1.82
2	A	3438	3320	8.83
3	A	3075	2969	40.51
4	A	1662	1605	46.35
5	A	1359	1312	1.09
6	A	941	909	8.14
7	A	863	833	1.79
8	A	535	516	21.52
9	A	298	288	96.07
10	E	3536	3415	0.12
10	E	3536	3415	0.12
11	E	3441	3323	0.88
11	E	3441	3323	0.88
12	E	1674	1617	21.87
12	E	1674	1617	21.86
13	E	1405	1357	32.78
13	E	1405	1357	32.78
14	E	1205	1164	67.28
14	E	1205	1164	67.29
15	E	1038	1002	61.23
15	E	1038	1002	61.26
16	E	914	883	207.45
16	E	914	883	207.48
17	E	430	415	40.20
17	E	430	415	40.20
18	E	272	263	19.78
18	E	272	263	19.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.367
H2	0.000	0.000	1.471
N3	0.000	1.417	-0.058
N4	1.227	-0.708	-0.058
N5	-1.227	-0.708	-0.058
H6	0.875	1.845	0.267
H7	1.160	-1.680	0.267
H8	-2.035	-0.165	0.267
H9	0.031	1.458	-1.085
H10	1.247	-0.756	-1.085
H11	-1.279	-0.702	-1.085

	C1	H2	N3	N4	N5	H6	H7	H8	H9	H10	H11
C1		1.1047	1.4791	1.4791	1.4791	2.0443	2.0443	2.0443	2.0580	2.0580	2.0580
H2	1.1047		2.0847	2.0847	2.0847	2.3704	2.3704	2.3704	2.9433	2.9433	2.9433
N3	1.4791	2.0847		2.4540	2.4540	1.0268	3.3231	2.5979	1.0286	2.7080	2.6796
N4	1.4791	2.0847	2.4540		2.4540	2.5979	1.0268	3.3231	2.6796	1.0286	2.7080
N5	1.4791	2.0847	2.4540	2.4540		3.3231	2.5979	1.0268	2.7080	2.6796	1.0286
H6	2.0443	2.3704	1.0268	2.5979	3.3231		3.5366	3.5366	1.6402	2.9552	3.5991
H7	2.0443	2.3704	3.3231	1.0268	2.5979	3.5366		3.5366	3.5991	1.6402	2.9552
H8	2.0443	2.3704	2.5979	3.3231	1.0268	3.5366	3.5366		2.9552	3.5991	1.6402
H9	2.0580	2.9433	1.0286	2.6796	2.7080	1.6402	3.5991	2.9552		2.5265	2.5265
H10	2.0580	2.9433	2.7080	1.0286	2.6796	2.9552	1.6402	3.5991	2.5265		2.5265
H11	2.0580	2.9433	2.6796	2.7080	1.0286	3.5991	2.9552	1.6402	2.5265	2.5265

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	107.967	C1	N3	H9	108.984
C1	N4	H7	107.967	C1	N4	H10	108.984
C1	N5	H8	107.967	C1	N5	H11	108.984
H2	C1	N3	106.680	H2	C1	N4	106.680
H2	C1	N5	106.680	N3	C1	N4	112.112
N3	C1	N5	112.112	N4	C1	N5	112.112
H6	N3	H9	105.876	H7	N4	H10	105.876
H8	N5	H11	105.876

All results from a given calculation for CH₇N₃ (triaminomethane)

using model chemistry: B3LYP/CEP-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	-0.329
2	H	0.179
3	N	-0.453
4	N	-0.453
5	N	-0.453
6	H	0.269
7	H	0.269
8	H	0.269
9	H	0.234
10	H	0.234
11	H	0.234

<r²>	71.551
(<r²>)^1/2	8.459

All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for CH₇N₃ (triaminomethane)