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	hartrees
Energy at 0K	-206.576845
Energy at 298.15K	-206.587025
HF Energy	-206.576845
Nuclear repulsion energy	138.134588

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3593	3438	0.01
2	A	3502	3351	3.99
3	A	3059	2927	36.25
4	A	1652	1580	55.07
5	A	1367	1308	1.61
6	A	933	892	15.53
7	A	876	838	2.08
8	A	563	539	18.51
9	A	320	306	64.12
10	E	3594	3438	0.36
10	E	3594	3438	0.36
11	E	3506	3354	0.16
11	E	3506	3354	0.16
12	E	1662	1590	29.65
12	E	1662	1590	29.65
13	E	1425	1363	22.35
13	E	1425	1363	22.35
14	E	1233	1179	57.07
14	E	1233	1179	57.08
15	E	1057	1012	48.40
15	E	1057	1012	48.41
16	E	899	860	229.28
16	E	899	860	229.28
17	E	444	424	39.82
17	E	444	424	39.81
18	E	285	273	22.54
18	E	285	273	22.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.366
H2	0.000	0.000	1.461
N3	0.000	1.391	-0.054
N4	1.205	-0.696	-0.054
N5	-1.205	-0.696	-0.054
H6	0.873	1.825	0.228
H7	1.144	-1.668	0.228
H8	-2.017	-0.157	0.228
H9	-0.036	1.440	-1.068
H10	1.265	-0.689	-1.068
H11	-1.229	-0.751	-1.068

	C1	H2	N3	N4	N5	H6	H7	H8	H9	H10	H11
C1		1.0950	1.4532	1.4532	1.4532	2.0274	2.0274	2.0274	2.0323	2.0323	2.0323
H2	1.0950		2.0567	2.0567	2.0567	2.3685	2.3685	2.3685	2.9101	2.9101	2.9101
N3	1.4532	2.0567		2.4098	2.4098	1.0145	3.2785	2.5579	1.0158	2.6373	2.6700
N4	1.4532	2.0567	2.4098		2.4098	2.5579	1.0145	3.2785	2.6700	1.0158	2.6373
N5	1.4532	2.0567	2.4098	2.4098		3.2785	2.5579	1.0145	2.6373	2.6700	1.0158
H6	2.0274	2.3685	1.0145	2.5579	3.2785		3.5035	3.5035	1.6292	2.8554	3.5684
H7	2.0274	2.3685	3.2785	1.0145	2.5579	3.5035		3.5035	3.5684	1.6292	2.8554
H8	2.0274	2.3685	2.5579	3.2785	1.0145	3.5035	3.5035		2.8554	3.5684	1.6292
H9	2.0323	2.9101	1.0158	2.6700	2.6373	1.6292	3.5684	2.8554		2.4949	2.4949
H10	2.0323	2.9101	2.6373	1.0158	2.6700	2.8554	1.6292	3.5684	2.4949		2.4949
H11	2.0323	2.9101	2.6700	2.6373	1.0158	3.5684	2.8554	1.6292	2.4949	2.4949

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	109.189	C1	N3	H9	109.520
C1	N4	H7	109.189	C1	N4	H10	109.520
C1	N5	H8	109.189	C1	N5	H11	109.520
H2	C1	N3	106.784	H2	C1	N4	106.784
H2	C1	N5	106.784	N3	C1	N4	112.020
N3	C1	N5	112.020	N4	C1	N5	112.020
H6	N3	H9	106.731	H7	N4	H10	106.731
H8	N5	H11	106.731

All results from a given calculation for CH₇N₃ (triaminomethane)

using model chemistry: mPW1PW91/6-311G**

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	0.118
2	H	0.138
3	N	-0.456
4	N	-0.456
5	N	-0.456
6	H	0.201
7	H	0.201
8	H	0.201
9	H	0.170
10	H	0.170
11	H	0.170

<r²>	81.660
(<r²>)^1/2	9.037

All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: mPW1PW91/6-311G**

States and conformations

All results from a given calculation for CH₇N₃ (triaminomethane)