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	hartrees
Energy at 0K	-316.925010
Energy at 298.15K
HF Energy	-316.925010
Nuclear repulsion energy	212.265359

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	2930	2906	12.52	90.78	0.09	0.17
2	A₁	2294	2275	0.20	186.81	0.04	0.08
3	A₁	811	805	4.15	7.24	0.06	0.11
4	A₁	556	552	0.24	5.78	0.00	0.01
5	A₁	160	159	21.88	2.02	0.67	0.80
6	A₂	344	341	0.00	0.00	0.75	0.86
7	E	2286	2268	1.40	34.80	0.75	0.86
7	E	2286	2268	1.40	34.77	0.75	0.86
8	E	1226	1216	2.26	2.83	0.75	0.86
8	E	1226	1216	2.26	2.84	0.75	0.86
9	E	995	987	12.81	0.99	0.75	0.86
9	E	995	987	12.81	0.99	0.75	0.86
10	E	555	550	0.02	1.22	0.75	0.86
10	E	555	550	0.02	1.24	0.75	0.86
11	E	342	340	0.11	2.07	0.75	0.86
11	E	342	340	0.11	2.08	0.75	0.86
12	E	127	126	6.68	3.96	0.75	0.86
12	E	127	126	6.68	3.99	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	1.218	-0.703	0.057
C5	-1.218	-0.703	0.057
N6	0.000	2.521	-0.268
N7	2.183	-1.260	-0.268
N8	-2.183	-1.260	-0.268

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.1076	1.4748	1.4748	1.4748	2.6350	2.6350	2.6350
H2	1.1076		2.0937	2.0937	2.0937	3.1418	3.1418	3.1418
C3	1.4748	2.0937		2.4365	2.4365	1.1603	3.4618	3.4618
C4	1.4748	2.0937	2.4365		2.4365	3.4618	1.1603	3.4618
C5	1.4748	2.0937	2.4365	2.4365		3.4618	3.4618	1.1603
N6	2.6350	3.1418	1.1603	3.4618	3.4618		4.3660	4.3660
N7	2.6350	3.1418	3.4618	1.1603	3.4618	4.3660		4.3660
N8	2.6350	3.1418	3.4618	3.4618	1.1603	4.3660	4.3660

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.761	C1	C4	N7	178.761
C1	C5	N8	178.761	H2	C1	C3	107.484
H2	C1	C4	107.484	H2	C1	C5	107.484
C3	C1	C4	111.384	C3	C1	C5	111.384
C4	C1	C5	111.384

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

using model chemistry: PBEPBE/6-311+G(3df,2p)

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	0.152
2	H	0.197
3	C	0.870
4	C	0.870
5	C	0.870
6	N	-0.987
7	N	-0.987
8	N	-0.987

	x	y	z	Total
	0.000	0.000	2.704	2.704
CHELPG
AIM
ESP

<r²>	202.882
(<r²>)^1/2	14.244

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

using model chemistry: PBEPBE/6-311+G(3df,2p)

States and conformations

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