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	hartrees
Energy at 0K	-315.377628
Energy at 298.15K
HF Energy	-315.377628
Nuclear repulsion energy	210.760500

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	2953	2936	6.47	88.59	0.19	0.32
2	A₁	2269	2257	0.67	72.38	0.07	0.13
3	A₁	836	832	8.75	7.48	0.16	0.28
4	A₁	576	573	0.01	4.22	0.00	0.00
5	A₁	189	188	12.45	2.92	0.71	0.83
6	A₂	433	430	0.00	0.00	0.75	0.86
7	E	2258	2246	4.04	25.12	0.75	0.86
7	E	2258	2246	4.04	25.12	0.75	0.86
8	E	1288	1281	0.00	6.40	0.75	0.86
8	E	1288	1281	0.00	6.40	0.75	0.86
9	E	976	970	19.64	3.06	0.75	0.86
9	E	976	970	19.64	3.06	0.75	0.86
10	E	612	608	0.22	2.52	0.75	0.86
10	E	612	608	0.22	2.52	0.75	0.86
11	E	432	429	0.08	3.41	0.75	0.86
11	E	432	429	0.08	3.41	0.75	0.86
12	E	152	151	4.26	4.95	0.75	0.86
12	E	152	151	4.26	4.95	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.538
H2	0.000	0.000	1.648
C3	0.000	1.409	0.071
C4	1.220	-0.705	0.071
C5	-1.220	-0.705	0.071
N6	0.000	2.526	-0.293
N7	2.188	-1.263	-0.293
N8	-2.188	-1.263	-0.293

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.1100	1.4848	1.4848	1.4848	2.6595	2.6595	2.6595
H2	1.1100		2.1153	2.1153	2.1153	3.1860	3.1860	3.1860
C3	1.4848	2.1153		2.4408	2.4408	1.1748	3.4728	3.4728
C4	1.4848	2.1153	2.4408		2.4408	3.4728	1.1748	3.4728
C5	1.4848	2.1153	2.4408	2.4408		3.4728	3.4728	1.1748
N6	2.6595	3.1860	1.1748	3.4728	3.4728		4.3757	4.3757
N7	2.6595	3.1860	3.4728	1.1748	3.4728	4.3757		4.3757
N8	2.6595	3.1860	3.4728	3.4728	1.1748	4.3757	4.3757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	179.674	C1	C4	N7	179.674
C1	C5	N8	179.674	H2	C1	C3	108.354
H2	C1	C4	108.354	H2	C1	C5	108.354
C3	C1	C4	110.565	C3	C1	C5	110.565
C4	C1	C5	110.565

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

using model chemistry: BLYP/3-21G

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	-0.473
2	H	0.334
3	C	0.449
4	C	0.449
5	C	0.449
6	N	-0.403
7	N	-0.403
8	N	-0.403

<r²>	203.509
(<r²>)^1/2	14.266

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

using model chemistry: BLYP/3-21G

States and conformations

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