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	hartrees
Energy at 0K	-316.951375
Energy at 298.15K
HF Energy	-316.951375
Nuclear repulsion energy	214.025266

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	3035	2917	14.20	83.02	0.11	0.20
2	A₁	2410	2316	0.02	138.04	0.05	0.10
3	A₁	847	814	4.46	5.90	0.09	0.16
4	A₁	580	558	0.50	3.94	0.00	0.00
5	A₁	168	161	23.30	2.24	0.70	0.82
6	A₂	363	349	0.00	0.00	0.75	0.86
7	E	2404	2311	0.44	33.13	0.75	0.86
7	E	2404	2311	0.44	33.13	0.75	0.86
8	E	1284	1234	2.60	2.42	0.75	0.86
8	E	1284	1234	2.60	2.42	0.75	0.86
9	E	1042	1002	15.95	1.14	0.75	0.86
9	E	1042	1002	15.95	1.14	0.75	0.86
10	E	584	561	0.02	1.93	0.75	0.86
10	E	584	561	0.02	1.93	0.75	0.86
11	E	362	348	0.23	2.62	0.75	0.86
11	E	362	348	0.23	2.61	0.75	0.86
12	E	132	127	7.32	4.19	0.75	0.86
12	E	132	127	7.32	4.19	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.497
H2	0.000	0.000	1.595
C3	0.000	1.399	0.056
C4	1.211	-0.699	0.056
C5	-1.211	-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		1.0983	1.4669	1.4669	1.4669	2.6134	2.6134	2.6134
H2	1.0983		2.0803	2.0803	2.0803	3.1164	3.1164	3.1164
C3	1.4669	2.0803		2.4229	2.4229	1.1467	3.4358	3.4358
C4	1.4669	2.0803	2.4229		2.4229	3.4358	1.1467	3.4358
C5	1.4669	2.0803	2.4229	2.4229		3.4358	3.4358	1.1467
N6	2.6134	3.1164	1.1467	3.4358	3.4358		4.3293	4.3293
N7	2.6134	3.1164	3.4358	1.1467	3.4358	4.3293		4.3294
N8	2.6134	3.1164	3.4358	3.4358	1.1467	4.3293	4.3294

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.769	C1	C4	N7	178.769
C1	C5	N8	178.769	H2	C1	C3	107.516
H2	C1	C4	107.516	H2	C1	C5	107.516
C3	C1	C4	111.354	C3	C1	C5	111.354
C4	C1	C5	111.354

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

using model chemistry: HSEh1PBE/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	0.005
2	H	0.197
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>	199.881
(<r²>)^1/2	14.138

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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