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	hartrees
Energy at 0K	-315.447083
Energy at 298.15K
HF Energy	-315.447083
Nuclear repulsion energy	212.701783

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	3039	2924	10.33	83.72	0.19	0.32
2	A₁	2375	2285	0.35	65.81	0.06	0.12
3	A₁	870	837	9.13	7.36	0.18	0.30
4	A₁	600	577	0.10	3.63	0.00	0.01
5	A₁	196	188	14.39	2.86	0.71	0.83
6	A₂	449	432	0.00	0.00	0.75	0.86
7	E	2366	2276	2.45	23.75	0.75	0.86
7	E	2366	2276	2.45	23.75	0.75	0.86
8	E	1333	1283	0.01	5.60	0.75	0.86
8	E	1333	1283	0.01	5.60	0.75	0.86
9	E	1026	987	23.66	3.14	0.75	0.86
9	E	1026	987	23.65	3.14	0.75	0.86
10	E	636	612	0.05	3.12	0.75	0.86
10	E	636	612	0.05	3.12	0.75	0.86
11	E	448	431	0.02	3.73	0.75	0.86
11	E	448	431	0.02	3.73	0.75	0.86
12	E	158	152	4.92	4.85	0.75	0.86
12	E	158	152	4.92	4.85	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.534
H2	0.000	0.000	1.636
C3	0.000	1.398	0.069
C4	1.211	-0.699	0.069
C5	-1.211	-0.699	0.069
N6	0.000	2.503	-0.290
N7	2.168	-1.252	-0.290
N8	-2.168	-1.252	-0.290

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.1024	1.4731	1.4731	1.4731	2.6351	2.6351	2.6351
H2	1.1024		2.0998	2.0998	2.0998	3.1582	3.1582	3.1582
C3	1.4731	2.0998		2.4214	2.4214	1.1620	3.4421	3.4421
C4	1.4731	2.0998	2.4214		2.4214	3.4421	1.1620	3.4421
C5	1.4731	2.0998	2.4214	2.4214		3.4421	3.4421	1.1620
N6	2.6351	3.1582	1.1620	3.4421	3.4421		4.3356	4.3356
N7	2.6351	3.1582	3.4421	1.1620	3.4421	4.3356		4.3356
N8	2.6351	3.1582	3.4421	3.4421	1.1620	4.3356	4.3356

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	179.619	C1	C4	N7	179.619
C1	C5	N8	179.619	H2	C1	C3	108.376
H2	C1	C4	108.376	H2	C1	C5	108.376
C3	C1	C4	110.544	C3	C1	C5	110.544
C4	C1	C5	110.544

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

using model chemistry: B3LYP/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	-0.483
2	H	0.356
3	C	0.455
4	C	0.455
5	C	0.455
6	N	-0.413
7	N	-0.413
8	N	-0.413

<r²>	200.564
(<r²>)^1/2	14.162

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

using model chemistry: B3LYP/3-21G*

States and conformations

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