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	hartrees
Energy at 0K	-317.132275
Energy at 298.15K
HF Energy	-317.132275
Nuclear repulsion energy	211.199598

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	2932	2916	5.09	88.18	0.15	0.26
2	A₁	2286	2274	0.12	122.63	0.06	0.12
3	A₁	810	806	4.13	6.54	0.09	0.17
4	A₁	554	551	0.41	4.20	0.00	0.00
5	A₁	166	165	20.55	2.43	0.71	0.83
6	A₂	352	350	0.00	0.00	0.75	0.86
7	E	2276	2264	1.98	33.71	0.75	0.86
7	E	2276	2264	1.98	33.71	0.75	0.86
8	E	1235	1228	2.98	4.24	0.75	0.86
8	E	1235	1228	2.98	4.24	0.75	0.86
9	E	978	972	15.42	1.74	0.75	0.86
9	E	978	972	15.42	1.74	0.75	0.86
10	E	555	552	0.00	1.56	0.75	0.86
10	E	555	552	0.00	1.56	0.75	0.86
11	E	354	352	0.24	2.72	0.75	0.86
11	E	354	352	0.24	2.73	0.75	0.86
12	E	131	130	6.52	4.49	0.75	0.86
12	E	131	130	6.52	4.49	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.507
H2	0.000	0.000	1.615
C3	0.000	1.414	0.059
C4	1.225	-0.707	0.059
C5	-1.225	-0.707	0.059
N6	0.000	2.532	-0.272
N7	2.193	-1.266	-0.272
N8	-2.193	-1.266	-0.272

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.1077	1.4835	1.4835	1.4835	2.6493	2.6493	2.6493
H2	1.1077		2.1027	2.1027	2.1027	3.1579	3.1579	3.1579
C3	1.4835	2.1027		2.4493	2.4493	1.1659	3.4787	3.4787
C4	1.4835	2.1027	2.4493		2.4493	3.4787	1.1659	3.4787
C5	1.4835	2.1027	2.4493	2.4493		3.4787	3.4787	1.1659
N6	2.6493	3.1579	1.1659	3.4787	3.4787		4.3858	4.3858
N7	2.6493	3.1579	3.4787	1.1659	3.4787	4.3858		4.3858
N8	2.6493	3.1579	3.4787	3.4787	1.1659	4.3858	4.3858

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.883	C1	C4	N7	178.883
C1	C5	N8	178.883	H2	C1	C3	107.596
H2	C1	C4	107.596	H2	C1	C5	107.596
C3	C1	C4	111.279	C3	C1	C5	111.279
C4	C1	C5	111.279

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

using model chemistry: BLYP/6-31G(2df,p)

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	-0.405
2	H	0.209
3	C	0.358
4	C	0.358
5	C	0.358
6	N	-0.293
7	N	-0.293
8	N	-0.293

<r²>	203.858
(<r²>)^1/2	14.278

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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