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	hartrees
Energy at 0K	-317.040862
Energy at 298.15K	-317.033237
HF Energy	-317.188564
Nuclear repulsion energy	212.223397

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	3031	2911	7.73	87.70	0.17	0.29
2	A₁	2394	2299	0.03	99.25	0.07	0.13
3	A₁	848	814	5.18	6.76	0.13	0.23
4	A₁	572	549	0.47	2.99	0.00	0.00
5	A₁	168	162	21.34	2.95	0.71	0.83
6	A₂	357	343	0.00	0.00	0.75	0.86
7	E	2387	2292	1.06	33.11	0.75	0.86
7	E	2387	2292	1.06	33.11	0.75	0.86
8	E	1303	1251	3.14	4.42	0.75	0.86
8	E	1303	1251	3.14	4.42	0.75	0.86
9	E	1027	986	20.81	2.26	0.75	0.86
9	E	1027	986	20.81	2.26	0.75	0.86
10	E	571	549	0.00	2.85	0.75	0.86
10	E	571	549	0.00	2.85	0.75	0.86
11	E	359	345	0.26	4.17	0.75	0.86
11	E	359	345	0.26	4.17	0.75	0.86
12	E	132	127	6.91	5.44	0.75	0.86
12	E	132	127	6.91	5.44	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.508
H2	0.000	0.000	1.610
C3	0.000	1.409	0.059
C4	1.220	-0.704	0.059
C5	-1.220	-0.704	0.059
N6	0.000	2.519	-0.273
N7	2.181	-1.259	-0.273
N8	-2.181	-1.259	-0.273

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.1013	1.4786	1.4786	1.4786	2.6369	2.6369	2.6369
H2	1.1013		2.0948	2.0948	2.0948	3.1443	3.1443	3.1443
C3	1.4786	2.0948		2.4400	2.4400	1.1584	3.4621	3.4621
C4	1.4786	2.0948	2.4400		2.4400	3.4621	1.1584	3.4621
C5	1.4786	2.0948	2.4400	2.4400		3.4621	3.4621	1.1584
N6	2.6369	3.1443	1.1584	3.4621	3.4621		4.3623	4.3623
N7	2.6369	3.1443	3.4621	1.1584	3.4621	4.3623		4.3623
N8	2.6369	3.1443	3.4621	3.4621	1.1584	4.3623	4.3623

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	179.011	C1	C4	N7	179.011
C1	C5	N8	179.011	H2	C1	C3	107.683
H2	C1	C4	107.683	H2	C1	C5	107.683
C3	C1	C4	111.199	C3	C1	C5	111.199
C4	C1	C5	111.199

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

using model chemistry: G3B3

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	-0.270
2	H	0.292
3	C	0.401
4	C	0.401
5	C	0.401
6	N	-0.409
7	N	-0.409
8	N	-0.409

<r²>	202.240
(<r²>)^1/2	14.221

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

using model chemistry: G3B3

States and conformations

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