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	hartrees
Energy at 0K	-206.320911
Energy at 298.15K	-206.331122
HF Energy	-206.116119
Nuclear repulsion energy	137.575117

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3561	3380	1.00
2	A	3461	3285	6.45
3	A	3106	2948	36.07
4	A	1698	1611	51.82
5	A	1395	1325	1.30
6	A	972	923	11.57
7	A	888	843	0.77
8	A	562	533	22.80
9	A	318	302	80.38
10	E	3561	3380	0.05
10	E	3561	3380	0.05
11	E	3465	3289	0.32
11	E	3465	3289	0.32
12	E	1710	1623	22.56
12	E	1710	1623	22.56
13	E	1452	1378	29.15
13	E	1452	1378	29.15
14	E	1248	1185	60.49
14	E	1248	1185	60.48
15	E	1070	1016	50.64
15	E	1070	1016	50.64
16	E	943	895	233.74
16	E	943	895	233.74
17	E	447	424	38.88
17	E	447	424	38.88
18	E	296	281	21.83
18	E	296	281	21.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.366
H2	0.000	0.000	1.461
N3	0.000	1.398	-0.055
N4	1.211	-0.699	-0.055
N5	-1.211	-0.699	-0.055
H6	0.878	1.826	0.238
H7	1.142	-1.673	0.238
H8	-2.020	-0.153	0.238
H9	-0.007	1.438	-1.075
H10	1.249	-0.713	-1.075
H11	-1.242	-0.725	-1.075

	C1	H2	N3	N4	N5	H6	H7	H8	H9	H10	H11
C1		1.0945	1.4602	1.4602	1.4602	2.0299	2.0299	2.0299	2.0361	2.0361	2.0361
H2	1.0945		2.0621	2.0621	2.0621	2.3661	2.3661	2.3661	2.9152	2.9152	2.9152
N3	1.4602	2.0621		2.4217	2.4217	1.0194	3.2898	2.5636	1.0208	2.6566	2.6630
N4	1.4602	2.0621	2.4217		2.4217	2.5636	1.0194	3.2898	2.6630	1.0208	2.6566
N5	1.4602	2.0621	2.4217	2.4217		3.2898	2.5636	1.0194	2.6566	2.6630	1.0208
H6	2.0299	2.3661	1.0194	2.5636	3.2898		3.5088	3.5088	1.6302	2.8824	3.5673
H7	2.0299	2.3661	3.2898	1.0194	2.5636	3.5088		3.5088	3.5673	1.6302	2.8824
H8	2.0299	2.3661	2.5636	3.2898	1.0194	3.5088	3.5088		2.8824	3.5673	1.6302
H9	2.0361	2.9152	1.0208	2.6630	2.6566	1.6302	3.5673	2.8824		2.4911	2.4911
H10	2.0361	2.9152	2.6566	1.0208	2.6630	2.8824	1.6302	3.5673	2.4911		2.4911
H11	2.0361	2.9152	2.6630	2.6566	1.0208	3.5673	2.8824	1.6302	2.4911	2.4911

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	108.584	C1	N3	H9	109.016
C1	N4	H7	108.584	C1	N4	H10	109.016
C1	N5	H8	108.584	C1	N5	H11	109.016
H2	C1	N3	106.767	H2	C1	N4	106.767
H2	C1	N5	106.767	N3	C1	N4	112.035
N3	C1	N5	112.035	N4	C1	N5	112.035
H6	N3	H9	106.079	H7	N4	H10	106.079
H8	N5	H11	106.079

All results from a given calculation for CH₇N₃ (triaminomethane)

using model chemistry: B2PLYP/6-31G*

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	0.198
2	H	0.160
3	N	-0.719
4	N	-0.719
5	N	-0.719
6	H	0.315
7	H	0.315
8	H	0.315
9	H	0.285
10	H	0.285
11	H	0.285

<r²>	82.258
(<r²>)^1/2	9.070

All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for CH₇N₃ (triaminomethane)