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	hartrees
Energy at 0K	-206.523557
Energy at 298.15K	-206.533712
HF Energy	-206.523557
Nuclear repulsion energy	138.343176

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3591	3448	0.06
2	A	3500	3360	4.68
3	A	3063	2941	36.23
4	A	1647	1582	56.02
5	A	1363	1309	1.35
6	A	930	893	14.72
7	A	877	842	1.86
8	A	556	534	20.01
9	A	317	304	63.01
10	E	3592	3449	0.31
10	E	3592	3449	0.31
11	E	3504	3364	0.15
11	E	3504	3364	0.15
12	E	1658	1591	29.09
12	E	1658	1591	29.09
13	E	1421	1364	23.31
13	E	1421	1364	23.31
14	E	1230	1181	58.26
14	E	1230	1181	58.25
15	E	1055	1013	47.36
15	E	1055	1013	47.36
16	E	898	862	225.96
16	E	898	862	225.96
17	E	439	421	40.65
17	E	439	421	40.66
18	E	283	272	22.00
18	E	283	272	22.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.367
H2	0.000	0.000	1.460
N3	0.000	1.389	-0.054
N4	1.203	-0.694	-0.054
N5	-1.203	-0.694	-0.054
H6	0.873	1.821	0.227
H7	1.140	-1.666	0.227
H8	-2.013	-0.154	0.227
H9	-0.033	1.433	-1.068
H10	1.257	-0.688	-1.068
H11	-1.224	-0.745	-1.068

	C1	H2	N3	N4	N5	H6	H7	H8	H9	H10	H11
C1		1.0932	1.4513	1.4513	1.4513	2.0242	2.0242	2.0242	2.0277	2.0277	2.0277
H2	1.0932		2.0546	2.0546	2.0546	2.3660	2.3661	2.3661	2.9057	2.9057	2.9057
N3	1.4513	2.0546		2.4057	2.4057	1.0137	3.2734	2.5524	1.0151	2.6308	2.6609
N4	1.4513	2.0546	2.4057		2.4057	2.5524	1.0137	3.2734	2.6609	1.0151	2.6308
N5	1.4513	2.0546	2.4057	2.4057		3.2734	2.5524	1.0137	2.6308	2.6609	1.0151
H6	2.0242	2.3660	1.0137	2.5524	3.2734		3.4976	3.4976	1.6271	2.8490	3.5579
H7	2.0242	2.3661	3.2734	1.0137	2.5524	3.4976		3.4976	3.5579	1.6271	2.8490
H8	2.0242	2.3661	2.5524	3.2734	1.0137	3.4976	3.4976		2.8490	3.5579	1.6271
H9	2.0277	2.9057	1.0151	2.6609	2.6308	1.6271	3.5579	2.8490		2.4823	2.4823
H10	2.0277	2.9057	2.6308	1.0151	2.6609	2.8490	1.6271	3.5579	2.4823		2.4823
H11	2.0277	2.9057	2.6609	2.6308	1.0151	3.5579	2.8490	1.6271	2.4823	2.4823

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	109.114	C1	N3	H9	109.321
C1	N4	H7	109.114	C1	N4	H10	109.321
C1	N5	H8	109.114	C1	N5	H11	109.321
H2	C1	N3	106.855	H2	C1	N4	106.855
H2	C1	N5	106.855	N3	C1	N4	111.956
N3	C1	N5	111.956	N4	C1	N5	111.956
H6	N3	H9	106.645	H7	N4	H10	106.645
H8	N5	H11	106.645

All results from a given calculation for CH₇N₃ (triaminomethane)

using model chemistry: B1B95/6-311G**

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	0.088
2	H	0.143
3	N	-0.451
4	N	-0.451
5	N	-0.451
6	H	0.202
7	H	0.202
8	H	0.202
9	H	0.171
10	H	0.171
11	H	0.171

<r²>	81.423
(<r²>)^1/2	9.023

All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: B1B95/6-311G**

States and conformations

All results from a given calculation for CH₇N₃ (triaminomethane)