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	hartrees
Energy at 0K	-206.653735
Energy at 298.15K	-206.663765
HF Energy	-206.653735
Nuclear repulsion energy	137.603965

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3544	3426	0.01
2	A	3458	3343	4.22
3	A	3028	2927	31.85
4	A	1641	1586	46.99
5	A	1350	1305	1.94
6	A	919	888	17.70
7	A	845	816	1.91
8	A	553	535	12.46
9	A	301	291	54.77
10	E	3544	3426	0.33
10	E	3544	3426	0.33
11	E	3460	3345	0.45
11	E	3460	3345	0.45
12	E	1649	1594	25.14
12	E	1649	1594	25.14
13	E	1413	1366	20.35
13	E	1413	1366	20.35
14	E	1212	1172	45.65
14	E	1212	1172	45.65
15	E	1030	996	50.71
15	E	1030	996	50.71
16	E	879	849	227.26
16	E	879	849	227.25
17	E	439	424	35.43
17	E	439	424	35.43
18	E	253	245	19.39
18	E	253	245	19.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.367
H2	0.000	0.000	1.459
N3	0.000	1.398	-0.053
N4	1.211	-0.699	-0.053
N5	-1.211	-0.699	-0.053
H6	0.873	1.836	0.220
H7	1.153	-1.675	0.220
H8	-2.027	-0.162	0.220
H9	-0.058	1.457	-1.066
H10	1.291	-0.678	-1.066
H11	-1.233	-0.779	-1.066

	C1	H2	N3	N4	N5	H6	H7	H8	H9	H10	H11
C1		1.0928	1.4596	1.4596	1.4596	2.0386	2.0386	2.0386	2.0439	2.0439	2.0439
H2	1.0928		2.0597	2.0597	2.0597	2.3812	2.3812	2.3812	2.9159	2.9159	2.9159
N3	1.4596	2.0597		2.4213	2.4213	1.0148	3.2932	2.5721	1.0158	2.6459	2.6986
N4	1.4596	2.0597	2.4213		2.4213	2.5721	1.0148	3.2932	2.6986	1.0158	2.6459
N5	1.4596	2.0597	2.4213	2.4213		3.2932	2.5721	1.0148	2.6459	2.6986	1.0158
H6	2.0386	2.3812	1.0148	2.5721	3.2932		3.5219	3.5219	1.6327	2.8547	3.5955
H7	2.0386	2.3812	3.2932	1.0148	2.5721	3.5219		3.5219	3.5955	1.6327	2.8547
H8	2.0386	2.3812	2.5721	3.2932	1.0148	3.5219	3.5219		2.8547	3.5955	1.6327
H9	2.0439	2.9159	1.0158	2.6986	2.6459	1.6327	3.5955	2.8547		2.5254	2.5254
H10	2.0439	2.9159	2.6459	1.0158	2.6986	2.8547	1.6327	3.5955	2.5254		2.5254
H11	2.0439	2.9159	2.6986	2.6459	1.0158	3.5955	2.8547	1.6327	2.5254	2.5254

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	109.638	C1	N3	H9	110.017
C1	N4	H7	109.638	C1	N4	H10	110.016
C1	N5	H8	109.638	C1	N5	H11	110.016
H2	C1	N3	106.719	H2	C1	N4	106.719
H2	C1	N5	106.719	N3	C1	N4	112.077
N3	C1	N5	112.077	N4	C1	N5	112.077
H6	N3	H9	107.030	H7	N4	H10	107.030
H8	N5	H11	107.030

All results from a given calculation for CH₇N₃ (triaminomethane)

using model chemistry: B3LYPultrafine/cc-pVTZ

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	0.152
2	H	0.094
3	N	-0.320
4	N	-0.320
5	N	-0.320
6	H	0.133
7	H	0.133
8	H	0.133
9	H	0.105
10	H	0.105
11	H	0.105

<r²>	82.535
(<r²>)^1/2	9.085

All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

All results from a given calculation for CH₇N₃ (triaminomethane)