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	hartrees
Energy at 0K	-316.925202
Energy at 298.15K
HF Energy	-316.925202
Nuclear repulsion energy	213.991485

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	2918	15.81	83.72	0.09	0.17
2	A₁	2409	2316	0.06	174.22	0.04	0.07
3	A₁	845	813	4.05	6.84	0.06	0.12
4	A₁	580	558	0.64	5.04	0.00	0.00
5	A₁	168	162	24.57	1.85	0.66	0.80
6	A₂	363	349	0.00	0.00	0.75	0.86
7	E	2404	2311	0.43	31.01	0.75	0.86
7	E	2404	2311	0.43	30.98	0.75	0.86
8	E	1282	1233	2.99	2.42	0.75	0.86
8	E	1282	1233	2.99	2.42	0.75	0.86
9	E	1044	1003	15.74	0.92	0.75	0.86
9	E	1044	1003	15.74	0.93	0.75	0.86
10	E	582	560	0.05	1.40	0.75	0.86
10	E	582	560	0.05	1.37	0.75	0.86
11	E	362	348	0.30	2.01	0.75	0.86
11	E	362	348	0.30	2.01	0.75	0.86
12	E	133	128	7.61	3.58	0.75	0.86
12	E	133	128	7.61	3.60	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.496
H2	0.000	0.000	1.595
C3	0.000	1.399	0.055
C4	1.212	-0.700	0.055
C5	-1.212	-0.700	0.055
N6	0.000	2.500	-0.265
N7	2.165	-1.250	-0.265
N8	-2.165	-1.250	-0.265

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0986	1.4672	1.4672	1.4672	2.6137	2.6137	2.6137
H2	1.0986		2.0805	2.0805	2.0805	3.1162	3.1162	3.1162
C3	1.4672	2.0805		2.4237	2.4237	1.1467	3.4367	3.4367
C4	1.4672	2.0805	2.4237		2.4237	3.4367	1.1467	3.4367
C5	1.4672	2.0805	2.4237	2.4237		3.4367	3.4367	1.1467
N6	2.6137	3.1162	1.1467	3.4367	3.4367		4.3307	4.3307
N7	2.6137	3.1162	3.4367	1.1467	3.4367	4.3307		4.3307
N8	2.6137	3.1162	3.4367	3.4367	1.1467	4.3307	4.3307

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.728	C1	C4	N7	178.728
C1	C5	N8	178.728	H2	C1	C3	107.491
H2	C1	C4	107.491	H2	C1	C5	107.491
C3	C1	C4	111.376	C3	C1	C5	111.376
C4	C1	C5	111.376

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

using model chemistry: PBE1PBE/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	0.619
2	H	0.207
3	C	0.151
4	C	0.151
5	C	0.151
6	N	-0.426
7	N	-0.426
8	N	-0.426

	x	y	z	Total
	0.000	0.000	2.762	2.762
CHELPG
AIM
ESP

<r²>	200.169
(<r²>)^1/2	14.148

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

using model chemistry: PBE1PBE/aug-cc-pVTZ

States and conformations

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