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	hartrees
Energy at 0K	-317.204935
Energy at 298.15K
HF Energy	-317.204935
Nuclear repulsion energy	212.946303

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	3023	2917	8.06	82.21	0.15	0.26
2	A₁	2391	2307	0.02	113.45	0.06	0.11
3	A₁	841	812	3.91	6.19	0.10	0.18
4	A₁	575	555	0.81	3.58	0.00	0.00
5	A₁	172	166	23.30	2.32	0.70	0.83
6	A₂	366	353	0.00	0.00	0.75	0.86
7	E	2382	2299	0.85	31.68	0.75	0.86
7	E	2382	2299	0.85	31.68	0.75	0.86
8	E	1281	1236	3.42	3.51	0.75	0.86
8	E	1281	1236	3.42	3.51	0.75	0.86
9	E	1024	988	17.58	1.69	0.75	0.86
9	E	1024	988	17.58	1.69	0.75	0.86
10	E	578	558	0.07	1.93	0.75	0.86
10	E	578	558	0.07	1.93	0.75	0.86
11	E	368	355	0.45	2.86	0.75	0.86
11	E	368	355	0.45	2.86	0.75	0.86
12	E	135	130	7.41	4.30	0.75	0.86
12	E	135	130	7.41	4.30	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.502
H2	0.000	0.000	1.602
C3	0.000	1.405	0.057
C4	1.217	-0.703	0.057
C5	-1.217	-0.703	0.057
N6	0.000	2.512	-0.268
N7	2.175	-1.256	-0.268
N8	-2.175	-1.256	-0.268

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.1000	1.4744	1.4744	1.4744	2.6273	2.6273	2.6273
H2	1.1000		2.0890	2.0890	2.0890	3.1318	3.1318	3.1318
C3	1.4744	2.0890		2.4343	2.4343	1.1530	3.4525	3.4525
C4	1.4744	2.0890	2.4343		2.4343	3.4525	1.1530	3.4525
C5	1.4744	2.0890	2.4343	2.4343		3.4525	3.4525	1.1530
N6	2.6273	3.1318	1.1530	3.4525	3.4525		4.3504	4.3504
N7	2.6273	3.1318	3.4525	1.1530	3.4525	4.3504		4.3504
N8	2.6273	3.1318	3.4525	3.4525	1.1530	4.3504	4.3504

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.783	C1	C4	N7	178.783
C1	C5	N8	178.783	H2	C1	C3	107.590
H2	C1	C4	107.590	H2	C1	C5	107.590
C3	C1	C4	111.285	C3	C1	C5	111.285
C4	C1	C5	111.285

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

using model chemistry: B3LYP/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	-0.415
2	H	0.232
3	C	0.332
4	C	0.332
5	C	0.332
6	N	-0.271
7	N	-0.271
8	N	-0.271

<r²>	201.192
(<r²>)^1/2	14.184

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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