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	hartrees
Energy at 0K	-317.200193
Energy at 298.15K
HF Energy	-317.200193
Nuclear repulsion energy	211.927567

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3038	2914	7.63	90.94	0.17	0.29
2	A₁	2366	2270	0.08	104.78	0.07	0.13
3	A₁	842	808	6.38	7.36	0.13	0.22
4	A₁	567	544	0.21	3.25	0.00	0.00
5	A₁	164	158	20.14	3.06	0.71	0.83
6	A₂	354	339	0.00	0.00	0.75	0.86
7	E	2360	2264	1.09	33.80	0.75	0.86
7	E	2360	2264	1.09	33.80	0.75	0.86
8	E	1294	1241	2.89	4.25	0.75	0.86
8	E	1294	1241	2.89	4.25	0.75	0.86
9	E	1019	978	20.63	2.48	0.75	0.86
9	E	1019	978	20.63	2.48	0.75	0.86
10	E	566	543	0.05	2.83	0.75	0.86
10	E	566	543	0.05	2.83	0.75	0.86
11	E	354	340	0.12	4.19	0.75	0.86
11	E	354	340	0.12	4.19	0.75	0.86
12	E	129	123	6.51	5.62	0.75	0.86
12	E	129	123	6.51	5.62	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.513
H2	0.000	0.000	1.614
C3	0.000	1.408	0.061
C4	1.220	-0.704	0.061
C5	-1.220	-0.704	0.061
N6	0.000	2.521	-0.275
N7	2.183	-1.261	-0.275
N8	-2.183	-1.261	-0.275

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.1007	1.4792	1.4792	1.4792	2.6416	2.6416	2.6416
H2	1.1007		2.0968	2.0968	2.0968	3.1505	3.1505	3.1505
C3	1.4792	2.0968		2.4390	2.4390	1.1625	3.4644	3.4644
C4	1.4792	2.0968	2.4390		2.4390	3.4644	1.1625	3.4644
C5	1.4792	2.0968	2.4390	2.4390		3.4644	3.4644	1.1625
N6	2.6416	3.1505	1.1625	3.4644	3.4644		4.3667	4.3667
N7	2.6416	3.1505	3.4644	1.1625	3.4644	4.3667		4.3667
N8	2.6416	3.1505	3.4644	3.4644	1.1625	4.3667	4.3667

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.968	C1	C4	N7	178.968
C1	C5	N8	178.968	H2	C1	C3	107.826
H2	C1	C4	107.826	H2	C1	C5	107.826
C3	C1	C4	111.065	C3	C1	C5	111.065
C4	C1	C5	111.065

All results from a given calculation for CH(CN)₃ (tricyanomethane)

using model chemistry: TPSSh/6-31G*

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	-0.303
2	H	0.312
3	C	0.424
4	C	0.424
5	C	0.424
6	N	-0.427
7	N	-0.427
8	N	-0.427

<r²>	202.458
(<r²>)^1/2	14.229

All results from a given calculation for CH(CN)3 (tricyanomethane)

using model chemistry: TPSSh/6-31G*

States and conformations

All results from a given calculation for CH(CN)₃ (tricyanomethane)