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	hartrees
Energy at 0K	-316.844920
Energy at 298.15K
HF Energy	-316.844920
Nuclear repulsion energy	210.965118

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	2946	2929	9.52	95.67	0.14	0.24
2	A₁	2296	2283	0.05	120.50	0.07	0.12
3	A₁	812	808	4.98	6.94	0.09	0.16
4	A₁	558	555	0.00	3.81	0.00	0.00
5	A₁	160	159	16.19	2.68	0.72	0.83
6	A₂	346	344	0.00	0.00	0.75	0.86
7	E	2290	2277	1.16	34.97	0.75	0.86
7	E	2290	2277	1.16	34.97	0.75	0.86
8	E	1213	1206	2.64	3.80	0.75	0.86
8	E	1213	1206	2.64	3.80	0.75	0.86
9	E	1002	996	13.76	1.88	0.75	0.86
9	E	1002	996	13.76	1.88	0.75	0.86
10	E	553	550	0.25	1.75	0.75	0.86
10	E	553	550	0.25	1.75	0.75	0.86
11	E	345	343	0.01	3.07	0.75	0.86
11	E	345	343	0.01	3.07	0.75	0.86
12	E	126	126	5.28	4.89	0.75	0.86
12	E	126	126	5.28	4.89	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.506
H2	0.000	0.000	1.622
C3	0.000	1.411	0.060
C4	1.222	-0.706	0.060
C5	-1.222	-0.706	0.060
N6	0.000	2.535	-0.273
N7	2.195	-1.267	-0.273
N8	-2.195	-1.267	-0.273

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.1162	1.4797	1.4797	1.4797	2.6517	2.6517	2.6517
H2	1.1162		2.1047	2.1047	2.1047	3.1649	3.1649	3.1649
C3	1.4797	2.1047		2.4441	2.4441	1.1721	3.4791	3.4791
C4	1.4797	2.1047	2.4441		2.4441	3.4791	1.1721	3.4791
C5	1.4797	2.1047	2.4441	2.4441		3.4791	3.4791	1.1721
N6	2.6517	3.1649	1.1721	3.4791	3.4791		4.3903	4.3903
N7	2.6517	3.1649	3.4791	1.1721	3.4791	4.3903		4.3903
N8	2.6517	3.1649	3.4791	3.4791	1.1721	4.3903	4.3903

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	179.021	C1	C4	N7	179.021
C1	C5	N8	179.021	H2	C1	C3	107.517
H2	C1	C4	107.517	H2	C1	C5	107.517
C3	C1	C4	111.353	C3	C1	C5	111.353
C4	C1	C5	111.353

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.069
2	H	0.151
3	C	0.035
4	C	0.035
5	C	0.035
6	N	-0.063
7	N	-0.063
8	N	-0.063

<r²>	203.841
(<r²>)^1/2	14.277

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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