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	hartrees
Energy at 0K	-316.932098
Energy at 298.15K
HF Energy	-316.932098
Nuclear repulsion energy	212.233348

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	2933	2900	12.51	92.60	0.09	0.17
2	A₁	2293	2267	0.18	191.06	0.04	0.08
3	A₁	810	801	4.12	7.21	0.06	0.11
4	A₁	557	550	0.24	5.94	0.00	0.01
5	A₁	160	158	21.69	1.96	0.67	0.80
6	A₂	342	338	0.00	0.00	0.75	0.86
7	E	2285	2259	1.40	34.78	0.75	0.86
7	E	2285	2259	1.40	34.73	0.75	0.86
8	E	1227	1213	2.19	2.87	0.75	0.86
8	E	1227	1213	2.19	2.85	0.75	0.86
9	E	996	984	12.82	0.92	0.75	0.86
9	E	996	984	12.82	0.94	0.75	0.86
10	E	554	548	0.02	1.05	0.75	0.86
10	E	554	548	0.02	1.01	0.75	0.86
11	E	341	338	0.11	1.93	0.75	0.86
11	E	341	338	0.11	1.92	0.75	0.86
12	E	126	125	6.65	3.82	0.75	0.86
12	E	126	125	6.65	3.86	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.498
H2	0.000	0.000	1.606
C3	0.000	1.407	0.057
C4	1.219	-0.704	0.057
C5	-1.219	-0.704	0.057
N6	0.000	2.521	-0.267
N7	2.184	-1.261	-0.267
N8	-2.184	-1.261	-0.267

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.1075	1.4749	1.4749	1.4749	2.6352	2.6352	2.6352
H2	1.1075		2.0928	2.0928	2.0928	3.1412	3.1412	3.1412
C3	1.4749	2.0928		2.4374	2.4374	1.1604	3.4629	3.4629
C4	1.4749	2.0928	2.4374		2.4374	3.4629	1.1604	3.4629
C5	1.4749	2.0928	2.4374	2.4374		3.4629	3.4629	1.1604
N6	2.6352	3.1412	1.1604	3.4629	3.4629		4.3673	4.3673
N7	2.6352	3.1412	3.4629	1.1604	3.4629	4.3673		4.3673
N8	2.6352	3.1412	3.4629	3.4629	1.1604	4.3673	4.3673

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.806	C1	C4	N7	178.806
C1	C5	N8	178.806	H2	C1	C3	107.419
H2	C1	C4	107.419	H2	C1	C5	107.419
C3	C1	C4	111.443	C3	C1	C5	111.443
C4	C1	C5	111.443

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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	0.586
2	H	0.160
3	C	0.152
4	C	0.152
5	C	0.152
6	N	-0.401
7	N	-0.401
8	N	-0.401

	x	y	z	Total
	0.000	0.000	2.693	2.693
CHELPG
AIM
ESP

<r²>	202.960
(<r²>)^1/2	14.246

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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