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	hartrees
Energy at 0K	-206.332662
Energy at 298.15K	-206.342858
HF Energy	-206.332662
Nuclear repulsion energy	138.015668

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3575	3400	0.66
2	A	3474	3304	6.25
3	A	3082	2931	37.46
4	A	1685	1602	53.90
5	A	1387	1319	1.20
6	A	955	908	12.52
7	A	895	852	0.03
8	A	562	534	23.03
9	A	317	302	79.58
10	E	3575	3400	0.07
10	E	3575	3400	0.07
11	E	3477	3307	0.56
11	E	3477	3307	0.56
12	E	1698	1615	24.33
12	E	1698	1615	24.33
13	E	1439	1368	30.04
13	E	1439	1368	30.04
14	E	1246	1185	62.83
14	E	1246	1185	62.84
15	E	1070	1018	45.94
15	E	1070	1018	45.94
16	E	932	886	239.07
16	E	932	886	239.08
17	E	446	424	40.02
17	E	446	424	40.03
18	E	294	280	22.21
18	E	294	280	22.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.363
H2	0.000	0.000	1.461
N3	0.000	1.392	-0.054
N4	1.206	-0.696	-0.054
N5	-1.206	-0.696	-0.054
H6	0.877	1.820	0.239
H7	1.138	-1.669	0.239
H8	-2.015	-0.151	0.239
H9	-0.010	1.436	-1.073
H10	1.248	-0.709	-1.073
H11	-1.238	-0.726	-1.073

	C1	H2	N3	N4	N5	H6	H7	H8	H9	H10	H11
C1		1.0975	1.4536	1.4536	1.4536	2.0243	2.0243	2.0243	2.0308	2.0308	2.0308
H2	1.0975		2.0576	2.0576	2.0576	2.3614	2.3614	2.3614	2.9123	2.9123	2.9123
N3	1.4536	2.0576		2.4118	2.4118	1.0186	3.2796	2.5548	1.0200	2.6483	2.6572
N4	1.4536	2.0576	2.4118		2.4118	2.5548	1.0186	3.2796	2.6572	1.0200	2.6483
N5	1.4536	2.0576	2.4118	2.4118		3.2796	2.5548	1.0186	2.6483	2.6572	1.0200
H6	2.0243	2.3614	1.0186	2.5548	3.2796		3.4996	3.4996	1.6293	2.8736	3.5608
H7	2.0243	2.3614	3.2796	1.0186	2.5548	3.4996		3.4996	3.5608	1.6293	2.8736
H8	2.0243	2.3614	2.5548	3.2796	1.0186	3.4996	3.4996		2.8736	3.5608	1.6293
H9	2.0308	2.9123	1.0200	2.6572	2.6483	1.6293	3.5608	2.8736		2.4865	2.4865
H10	2.0308	2.9123	2.6483	1.0200	2.6572	2.8736	1.6293	3.5608	2.4865		2.4865
H11	2.0308	2.9123	2.6572	2.6483	1.0200	3.5608	2.8736	1.6293	2.4865	2.4865

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	108.657	C1	N3	H9	109.109
C1	N4	H7	108.657	C1	N4	H10	109.109
C1	N5	H8	108.657	C1	N5	H11	109.109
H2	C1	N3	106.686	H2	C1	N4	106.686
H2	C1	N5	106.686	N3	C1	N4	112.107
N3	C1	N5	112.107	N4	C1	N5	112.107
H6	N3	H9	106.116	H7	N4	H10	106.115
H8	N5	H11	106.115

All results from a given calculation for CH₇N₃ (triaminomethane)

using model chemistry: HSEh1PBE/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	0.141
2	H	0.179
3	N	-0.724
4	N	-0.724
5	N	-0.724
6	H	0.324
7	H	0.324
8	H	0.324
9	H	0.293
10	H	0.293
11	H	0.293

<r²>	81.649
(<r²>)^1/2	9.036

All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: HSEh1PBE/6-31G*

States and conformations

All results from a given calculation for CH₇N₃ (triaminomethane)