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	hartrees
Energy at 0K	-317.177475
Energy at 298.15K
HF Energy	-317.177475
Nuclear repulsion energy	213.976159

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	3061	2926	13.21	78.87	0.11	0.20
2	A₁	2423	2317	0.01	126.82	0.05	0.09
3	A₁	849	812	5.13	5.95	0.09	0.17
4	A₁	580	554	0.56	3.94	0.00	0.00
5	A₁	169	161	24.06	2.31	0.70	0.82
6	A₂	363	347	0.00	0.00	0.75	0.86
7	E	2418	2311	0.36	31.03	0.75	0.86
7	E	2418	2311	0.36	31.07	0.75	0.86
8	E	1300	1242	3.03	2.32	0.75	0.86
8	E	1299	1242	3.07	2.31	0.75	0.86
9	E	1041	995	18.94	1.23	0.75	0.86
9	E	1041	995	18.92	1.23	0.75	0.86
10	E	586	560	0.06	2.07	0.75	0.86
10	E	586	560	0.06	2.07	0.75	0.86
11	E	361	345	0.30	2.76	0.75	0.86
11	E	361	345	0.30	2.74	0.75	0.86
12	E	134	128	7.62	4.31	0.75	0.86
12	E	134	128	7.62	4.30	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.500
H2	0.000	0.000	1.595
C3	0.000	1.402	0.056
C4	1.214	-0.701	0.056
C5	-1.214	-0.701	0.056
N6	0.000	2.500	-0.266
N7	2.165	-1.250	-0.266
N8	-2.165	-1.250	-0.266

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0950	1.4705	1.4705	1.4705	2.6146	2.6146	2.6146
H2	1.0950		2.0821	2.0821	2.0821	3.1167	3.1167	3.1167
C3	1.4705	2.0821		2.4277	2.4277	1.1442	3.4380	3.4380
C4	1.4705	2.0821	2.4277		2.4277	3.4380	1.1442	3.4380
C5	1.4705	2.0821	2.4277	2.4277		3.4380	3.4380	1.1442
N6	2.6146	3.1167	1.1442	3.4380	3.4380		4.3294	4.3294
N7	2.6146	3.1167	3.4380	1.1442	3.4380	4.3294		4.3294
N8	2.6146	3.1167	3.4380	3.4380	1.1442	4.3294	4.3294

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.739	C1	C4	N7	178.739
C1	C5	N8	178.739	H2	C1	C3	107.606
H2	C1	C4	107.606	H2	C1	C5	107.606
C3	C1	C4	111.270	C3	C1	C5	111.270
C4	C1	C5	111.270

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

using model chemistry: wB97X-D/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	0.059
2	H	0.180
3	C	-0.068
4	C	-0.068
5	C	-0.068
6	N	-0.011
7	N	-0.011
8	N	-0.011

<r²>	200.046
(<r²>)^1/2	14.144

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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