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	hartrees
Energy at 0K	-206.385395
Energy at 298.15K	-206.395601
HF Energy	-206.385395
Nuclear repulsion energy	138.147748

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3582	3438	1.39
2	A	3491	3350	9.68
3	A	3065	2941	38.92
4	A	1699	1631	67.75
5	A	1384	1328	0.97
6	A	949	910	17.02
7	A	890	854	0.27
8	A	564	541	21.14
9	A	323	310	72.04
10	E	3583	3438	0.37
10	E	3583	3438	0.37
11	E	3494	3353	1.43
11	E	3494	3353	1.43
12	E	1711	1642	32.73
12	E	1711	1642	32.72
13	E	1434	1376	25.11
13	E	1434	1376	25.12
14	E	1244	1194	58.27
14	E	1244	1194	58.28
15	E	1065	1022	53.72
15	E	1065	1022	53.72
16	E	919	882	247.14
16	E	919	882	247.13
17	E	444	426	41.47
17	E	444	426	41.47
18	E	291	279	24.64
18	E	291	279	24.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.364
H2	0.000	0.000	1.460
N3	0.000	1.391	-0.054
N4	1.205	-0.696	-0.054
N5	-1.205	-0.696	-0.054
H6	0.874	1.821	0.230
H7	1.140	-1.668	0.230
H8	-2.015	-0.153	0.230
H9	-0.034	1.441	-1.069
H10	1.265	-0.691	-1.069
H11	-1.230	-0.750	-1.069

	C1	H2	N3	N4	N5	H6	H7	H8	H9	H10	H11
C1		1.0961	1.4526	1.4526	1.4526	2.0248	2.0248	2.0248	2.0322	2.0322	2.0322
H2	1.0961		2.0561	2.0561	2.0561	2.3652	2.3652	2.3652	2.9107	2.9107	2.9107
N3	1.4526	2.0561		2.4097	2.4097	1.0151	3.2771	2.5544	1.0167	2.6389	2.6702
N4	1.4526	2.0561	2.4097		2.4097	2.5544	1.0151	3.2771	2.6702	1.0167	2.6389
N5	1.4526	2.0561	2.4097	2.4097		3.2771	2.5544	1.0151	2.6389	2.6702	1.0167
H6	2.0248	2.3652	1.0151	2.5544	3.2771		3.4995	3.4995	1.6306	2.8548	3.5682
H7	2.0248	2.3652	3.2771	1.0151	2.5544	3.4995		3.4995	3.5682	1.6306	2.8548
H8	2.0248	2.3652	2.5544	3.2771	1.0151	3.4995	3.4995		2.8548	3.5682	1.6306
H9	2.0322	2.9107	1.0167	2.6702	2.6389	1.6306	3.5682	2.8548		2.4962	2.4962
H10	2.0322	2.9107	2.6389	1.0167	2.6702	2.8548	1.6306	3.5682	2.4962		2.4962
H11	2.0322	2.9107	2.6702	2.6389	1.0167	3.5682	2.8548	1.6306	2.4962	2.4962

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	108.983	C1	N3	H9	109.501
C1	N4	H7	108.983	C1	N4	H10	109.501
C1	N5	H8	108.983	C1	N5	H11	109.501
H2	C1	N3	106.719	H2	C1	N4	106.719
H2	C1	N5	106.719	N3	C1	N4	112.078
N3	C1	N5	112.078	N4	C1	N5	112.078
H6	N3	H9	106.744	H7	N4	H10	106.744
H8	N5	H11	106.744

All results from a given calculation for CH₇N₃ (triaminomethane)

using model chemistry: HSEh1PBE/6-311G*

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	0.112
2	H	0.228
3	N	-0.735
4	N	-0.735
5	N	-0.735
6	H	0.329
7	H	0.329
8	H	0.329
9	H	0.293
10	H	0.293
11	H	0.293

<r²>	81.783
(<r²>)^1/2	9.043

All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: HSEh1PBE/6-311G*

States and conformations

All results from a given calculation for CH₇N₃ (triaminomethane)