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	hartrees
Energy at 0K	-206.663787
Energy at 298.15K	-206.673798
HF Energy	-206.663787
Nuclear repulsion energy	137.630463

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3554	3421	0.26
2	A	3467	3338	3.01
3	A	3034	2920	30.44
4	A	1642	1580	47.23
5	A	1346	1296	2.20
6	A	913	879	16.94
7	A	839	808	4.64
8	A	558	537	11.58
9	A	302	291	56.36
10	E	3554	3421	0.51
10	E	3554	3421	0.51
11	E	3470	3340	0.43
11	E	3470	3340	0.43
12	E	1649	1588	26.21
12	E	1649	1588	26.21
13	E	1414	1362	20.79
13	E	1414	1362	20.78
14	E	1211	1165	46.92
14	E	1211	1165	46.93
15	E	1030	991	50.54
15	E	1030	991	50.55
16	E	868	835	223.72
16	E	868	835	223.72
17	E	442	425	36.25
17	E	442	425	36.25
18	E	252	243	19.74
18	E	252	243	19.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.360
H2	0.000	0.000	1.453
N3	0.000	1.399	-0.056
N4	1.212	-0.699	-0.056
N5	-1.212	-0.699	-0.056
H6	0.852	1.857	0.250
H7	1.183	-1.666	0.250
H8	-2.034	-0.191	0.250
H9	-0.037	1.473	-1.067
H10	1.295	-0.704	-1.067
H11	-1.257	-0.769	-1.067

	C1	H2	N3	N4	N5	H6	H7	H8	H9	H10	H11
C1		1.0929	1.4595	1.4595	1.4595	2.0460	2.0460	2.0460	2.0519	2.0519	2.0519
H2	1.0929		2.0576	2.0576	2.0576	2.3709	2.3709	2.3709	2.9198	2.9198	2.9198
N3	1.4595	2.0576		2.4231	2.4231	1.0142	3.2994	2.5999	1.0151	2.6690	2.7028
N4	1.4595	2.0576	2.4231		2.4231	2.5999	1.0142	3.2994	2.7028	1.0151	2.6690
N5	1.4595	2.0576	2.4231	2.4231		3.2994	2.5999	1.0142	2.6690	2.7028	1.0151
H6	2.0460	2.3709	1.0142	2.5999	3.2994		3.5387	3.5387	1.6351	2.9143	3.6167
H7	2.0460	2.3709	3.2994	1.0142	2.5999	3.5387		3.5387	3.6167	1.6351	2.9143
H8	2.0460	2.3709	2.5999	3.2994	1.0142	3.5387	3.5387		2.9143	3.6167	1.6351
H9	2.0519	2.9198	1.0151	2.7028	2.6690	1.6351	3.6167	2.9143		2.5528	2.5528
H10	2.0519	2.9198	2.6690	1.0151	2.7028	2.9143	1.6351	3.6167	2.5528		2.5528
H11	2.0519	2.9198	2.7028	2.6690	1.0151	3.6167	2.9143	1.6351	2.5528	2.5528

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	110.307	C1	N3	H9	110.751
C1	N4	H7	110.307	C1	N4	H10	110.751
C1	N5	H8	110.307	C1	N5	H11	110.751
H2	C1	N3	106.559	H2	C1	N4	106.559
H2	C1	N5	106.559	N3	C1	N4	112.220
N3	C1	N5	112.220	N4	C1	N5	112.220
H6	N3	H9	107.367	H7	N4	H10	107.367
H8	N5	H11	107.367

All results from a given calculation for CH₇N₃ (triaminomethane)

using model chemistry: B3LYP/Def2TZVPP

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	0.224
2	H	0.085
3	N	-0.334
4	N	-0.334
5	N	-0.334
6	H	0.130
7	H	0.130
8	H	0.130
9	H	0.101
10	H	0.101
11	H	0.101

<r²>	82.680
(<r²>)^1/2	9.093

All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

All results from a given calculation for CH₇N₃ (triaminomethane)