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	hartrees
Energy at 0K	-206.592484
Energy at 298.15K	-206.602506
HF Energy	-206.592484
Nuclear repulsion energy	137.197106

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3574	3441	0.96
2	A	3475	3346	4.21
3	A	3056	2942	28.33
4	A	1649	1588	63.42
5	A	1342	1292	2.73
6	A	906	872	18.88
7	A	838	806	12.72
8	A	552	532	11.87
9	A	313	301	65.61
10	E	3574	3441	1.00
10	E	3574	3441	1.00
11	E	3478	3348	0.49
11	E	3478	3348	0.49
12	E	1658	1596	34.41
12	E	1658	1596	34.41
13	E	1412	1360	27.19
13	E	1412	1360	27.19
14	E	1206	1161	58.61
14	E	1206	1161	58.60
15	E	1029	991	61.02
15	E	1029	991	61.02
16	E	858	826	234.82
16	E	858	826	234.82
17	E	442	425	42.60
17	E	442	425	42.60
18	E	260	250	25.30
18	E	260	250	25.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.364
H2	0.000	0.000	1.461
N3	0.000	1.400	-0.055
N4	1.213	-0.700	-0.055
N5	-1.213	-0.700	-0.055
H6	0.864	1.853	0.238
H7	1.173	-1.675	0.238
H8	-2.037	-0.178	0.238
H9	-0.063	1.476	-1.069
H10	1.310	-0.684	-1.069
H11	-1.247	-0.792	-1.069

	C1	H2	N3	N4	N5	H6	H7	H8	H9	H10	H11
C1		1.0965	1.4618	1.4618	1.4618	2.0485	2.0485	2.0485	2.0588	2.0588	2.0588
H2	1.0965		2.0636	2.0636	2.0636	2.3826	2.3826	2.3826	2.9300	2.9300	2.9300
N3	1.4618	2.0636		2.4255	2.4255	1.0182	3.3041	2.5936	1.0192	2.6625	2.7189
N4	1.4618	2.0636	2.4255		2.4255	2.5936	1.0182	3.3041	2.7189	1.0192	2.6625
N5	1.4618	2.0636	2.4255	2.4255		3.3041	2.5936	1.0182	2.6625	2.7189	1.0192
H6	2.0485	2.3826	1.0182	2.5936	3.3041		3.5413	3.5413	1.6457	2.8885	3.6281
H7	2.0485	2.3826	3.3041	1.0182	2.5936	3.5413		3.5413	3.6281	1.6457	2.8885
H8	2.0485	2.3826	2.5936	3.3041	1.0182	3.5413	3.5413		2.8885	3.6281	1.6457
H9	2.0588	2.9300	1.0192	2.7189	2.6625	1.6457	3.6281	2.8885		2.5593	2.5593
H10	2.0588	2.9300	2.6625	1.0192	2.7189	2.8885	1.6457	3.6281	2.5593		2.5593
H11	2.0588	2.9300	2.7189	2.6625	1.0192	3.6281	2.8885	1.6457	2.5593	2.5593

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	110.097	C1	N3	H9	110.904
C1	N4	H7	110.097	C1	N4	H10	110.904
C1	N5	H8	110.097	C1	N5	H11	110.904
H2	C1	N3	106.666	H2	C1	N4	106.666
H2	C1	N5	106.666	N3	C1	N4	112.125
N3	C1	N5	112.125	N4	C1	N5	112.125
H6	N3	H9	107.747	H7	N4	H10	107.747
H8	N5	H11	107.747

All results from a given calculation for CH₇N₃ (triaminomethane)

using model chemistry: B3LYPultrafine/6-31+G**

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	-0.042
2	H	0.133
3	N	-0.601
4	N	-0.601
5	N	-0.601
6	H	0.296
7	H	0.296
8	H	0.296
9	H	0.275
10	H	0.275
11	H	0.275

<r²>	83.507
(<r²>)^1/2	9.138

All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

All results from a given calculation for CH₇N₃ (triaminomethane)