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	hartrees
Energy at 0K	-316.939284
Energy at 298.15K
HF Energy	-316.939284
Nuclear repulsion energy	212.198391

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	2936	2901	11.87	93.70	0.11	0.19
2	A₁	2295	2267	0.17	160.05	0.05	0.10
3	A₁	814	804	4.49	6.55	0.08	0.15
4	A₁	558	552	0.19	4.85	0.00	0.00
5	A₁	161	159	20.91	2.46	0.70	0.82
6	A₂	348	343	0.00	0.00	0.75	0.86
7	E	2287	2260	1.65	36.27	0.75	0.86
7	E	2287	2260	1.65	36.28	0.75	0.86
8	E	1230	1215	2.09	3.05	0.75	0.86
8	E	1230	1215	2.09	3.05	0.75	0.86
9	E	998	986	13.18	1.20	0.75	0.86
9	E	998	986	13.18	1.20	0.75	0.86
10	E	558	551	0.04	1.57	0.75	0.86
10	E	558	551	0.04	1.58	0.75	0.86
11	E	346	342	0.08	2.52	0.75	0.86
11	E	346	342	0.08	2.51	0.75	0.86
12	E	127	126	6.50	4.58	0.75	0.86
12	E	127	126	6.50	4.58	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.500
H2	0.000	0.000	1.607
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	-0.268
N7	2.184	-1.261	-0.268
N8	-2.184	-1.261	-0.268

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.1075	1.4753	1.4753	1.4753	2.6358	2.6358	2.6358
H2	1.1075		2.0935	2.0935	2.0935	3.1425	3.1425	3.1425
C3	1.4753	2.0935		2.4377	2.4377	1.1607	3.4631	3.4631
C4	1.4753	2.0935	2.4377		2.4377	3.4631	1.1607	3.4631
C5	1.4753	2.0935	2.4377	2.4377		3.4631	3.4631	1.1607
N6	2.6358	3.1425	1.1607	3.4631	3.4631		4.3673	4.3673
N7	2.6358	3.1425	3.4631	1.1607	3.4631	4.3673		4.3673
N8	2.6358	3.1425	3.4631	3.4631	1.1607	4.3673	4.3673

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.853	C1	C4	N7	178.853
C1	C5	N8	178.853	H2	C1	C3	107.445
H2	C1	C4	107.445	H2	C1	C5	107.445
C3	C1	C4	111.419	C3	C1	C5	111.419
C4	C1	C5	111.419

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

using model chemistry: PBEPBE/Def2TZVPP

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	0.403
2	H	0.146
3	C	-0.284
4	C	-0.284
5	C	-0.284
6	N	0.101
7	N	0.101
8	N	0.101

	x	y	z	Total
	0.000	0.000	2.695	2.695
CHELPG
AIM
ESP

<r²>	202.866
(<r²>)^1/2	14.243

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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