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	hartrees
Energy at 0K	-317.306479
Energy at 298.15K
HF Energy	-317.306479
Nuclear repulsion energy	213.478526

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	3013	2915	11.97	83.99	0.10	0.18
2	A₁	2384	2306	0.06	175.78	0.04	0.07
3	A₁	839	812	4.38	6.67	0.07	0.12
4	A₁	572	554	0.70	5.50	0.00	0.00
5	A₁	169	164	25.04	1.86	0.66	0.80
6	A₂	357	345	0.00	0.00	0.75	0.86
7	E	2376	2298	0.64	30.91	0.75	0.86
7	E	2376	2298	0.64	30.95	0.75	0.86
8	E	1289	1247	3.44	2.56	0.75	0.86
8	E	1289	1247	3.44	2.56	0.75	0.86
9	E	1023	990	18.29	0.98	0.75	0.86
9	E	1023	990	18.29	0.99	0.75	0.86
10	E	577	558	0.09	1.32	0.75	0.86
10	E	577	558	0.09	1.28	0.75	0.86
11	E	356	344	0.34	2.04	0.75	0.86
11	E	356	344	0.34	2.04	0.75	0.86
12	E	134	129	7.70	3.65	0.75	0.86
12	E	134	129	7.70	3.68	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.494
H2	0.000	0.000	1.591
C3	0.000	1.405	0.054
C4	1.217	-0.703	0.054
C5	-1.217	-0.703	0.054
N6	0.000	2.508	-0.263
N7	2.172	-1.254	-0.263
N8	-2.172	-1.254	-0.263

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0968	1.4728	1.4728	1.4728	2.6197	2.6197	2.6197
H2	1.0968		2.0829	2.0829	2.0829	3.1188	3.1188	3.1188
C3	1.4728	2.0829		2.4341	2.4341	1.1471	3.4480	3.4480
C4	1.4728	2.0829	2.4341		2.4341	3.4480	1.1471	3.4480
C5	1.4728	2.0829	2.4341	2.4341		3.4480	3.4480	1.1471
N6	2.6197	3.1188	1.1471	3.4480	3.4480		4.3437	4.3437
N7	2.6197	3.1188	3.4480	1.1471	3.4480	4.3437		4.3437
N8	2.6197	3.1188	3.4480	3.4480	1.1471	4.3437	4.3437

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.620	C1	C4	N7	178.620
C1	C5	N8	178.620	H2	C1	C3	107.407
H2	C1	C4	107.407	H2	C1	C5	107.407
C3	C1	C4	111.454	C3	C1	C5	111.454
C4	C1	C5	111.454

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

using model chemistry: B3LYP/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	0.630
2	H	0.161
3	C	0.168
4	C	0.168
5	C	0.168
6	N	-0.432
7	N	-0.432
8	N	-0.432

	x	y	z	Total
	0.000	0.000	2.740	2.740
CHELPG
AIM
ESP

<r²>	201.467
(<r²>)^1/2	14.194

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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