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	hartrees
Energy at 0K	-316.921683
Energy at 298.15K
HF Energy	-316.921683
Nuclear repulsion energy	213.981803

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	3037	2918	14.67	82.67	0.11	0.20
2	A₁	2411	2317	0.02	137.16	0.05	0.10
3	A₁	847	814	4.52	5.91	0.08	0.16
4	A₁	580	558	0.47	3.90	0.00	0.00
5	A₁	168	161	23.21	2.24	0.70	0.82
6	A₂	363	349	0.00	0.00	0.75	0.86
7	E	2406	2312	0.46	33.02	0.75	0.86
7	E	2406	2312	0.46	33.02	0.75	0.86
8	E	1283	1233	2.63	2.40	0.75	0.86
8	E	1283	1233	2.63	2.40	0.75	0.86
9	E	1043	1003	15.93	1.13	0.75	0.86
9	E	1043	1003	15.93	1.13	0.75	0.86
10	E	584	561	0.01	1.93	0.75	0.86
10	E	584	561	0.01	1.93	0.75	0.86
11	E	362	348	0.23	2.61	0.75	0.86
11	E	362	348	0.23	2.61	0.75	0.86
12	E	132	127	7.31	4.18	0.75	0.86
12	E	132	127	7.31	4.18	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.498
H2	0.000	0.000	1.596
C3	0.000	1.399	0.056
C4	1.212	-0.699	0.056
C5	-1.212	-0.699	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		1.0986	1.4671	1.4671	1.4671	2.6140	2.6140	2.6140
H2	1.0986		2.0809	2.0809	2.0809	3.1173	3.1173	3.1173
C3	1.4671	2.0809		2.4230	2.4230	1.1471	3.4363	3.4363
C4	1.4671	2.0809	2.4230		2.4230	3.4363	1.1471	3.4363
C5	1.4671	2.0809	2.4230	2.4230		3.4363	3.4363	1.1471
N6	2.6140	3.1173	1.1471	3.4363	3.4363		4.3301	4.3301
N7	2.6140	3.1173	3.4363	1.1471	3.4363	4.3301		4.3301
N8	2.6140	3.1173	3.4363	3.4363	1.1471	4.3301	4.3301

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.759	C1	C4	N7	178.759
C1	C5	N8	178.759	H2	C1	C3	107.528
H2	C1	C4	107.528	H2	C1	C5	107.528
C3	C1	C4	111.343	C3	C1	C5	111.343
C4	C1	C5	111.343

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

using model chemistry: PBE1PBE/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	0.001
2	H	0.200
3	C	-0.052
4	C	-0.052
5	C	-0.052
6	N	-0.015
7	N	-0.015
8	N	-0.015

<r²>	199.921
(<r²>)^1/2	14.139

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

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

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