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	hartrees
Energy at 0K	-52.798467
Energy at 298.15K
HF Energy	-52.798467
Nuclear repulsion energy	100.736197

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	3067	2961	4.07	92.22	0.13	0.23
2	A₁	2372	2291	0.06	131.74	0.05	0.09
3	A₁	832	804	11.36	8.95	0.08	0.15
4	A₁	555	536	0.02	3.57	0.00	0.00
5	A₁	160	155	17.64	3.06	0.71	0.83
6	A₂	345	333	0.00	0.00	0.75	0.86
7	E	2366	2285	0.01	31.32	0.75	0.86
7	E	2366	2285	0.01	31.31	0.75	0.86
8	E	1274	1230	5.56	4.27	0.75	0.86
8	E	1274	1230	5.57	4.27	0.75	0.86
9	E	1011	976	26.26	2.36	0.75	0.86
9	E	1011	976	26.27	2.36	0.75	0.86
10	E	555	536	0.32	2.40	0.75	0.86
10	E	555	536	0.32	2.40	0.75	0.86
11	E	342	330	0.00	3.56	0.75	0.86
11	E	342	330	0.00	3.57	0.75	0.86
12	E	128	123	5.91	5.32	0.75	0.86
12	E	128	123	5.91	5.32	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.528
H2	0.000	0.000	1.632
C3	0.000	1.422	0.063
C4	1.231	-0.711	0.063
C5	-1.231	-0.711	0.063
N6	0.000	2.546	-0.283
N7	2.205	-1.273	-0.283
N8	-2.205	-1.273	-0.283

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.1045	1.4955	1.4955	1.4955	2.6717	2.6717	2.6717
H2	1.1045		2.1172	2.1172	2.1172	3.1855	3.1855	3.1855
C3	1.4955	2.1172		2.4622	2.4622	1.1763	3.4987	3.4987
C4	1.4955	2.1172	2.4622		2.4622	3.4987	1.1763	3.4987
C5	1.4955	2.1172	2.4622	2.4622		3.4987	3.4987	1.1763
N6	2.6717	3.1855	1.1763	3.4987	3.4987		4.4095	4.4095
N7	2.6717	3.1855	3.4987	1.1763	3.4987	4.4095		4.4095
N8	2.6717	3.1855	3.4987	3.4987	1.1763	4.4095	4.4095

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.997	C1	C4	N7	178.997
C1	C5	N8	178.997	H2	C1	C3	108.095
H2	C1	C4	108.095	H2	C1	C5	108.095
C3	C1	C4	110.812	C3	C1	C5	110.812
C4	C1	C5	110.812

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

using model chemistry: B3LYP/CEP-31G*

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	0.107
2	H	0.252
3	C	-0.556
4	C	-0.556
5	C	-0.556
6	N	0.436
7	N	0.436
8	N	0.436

	x	y	z	Total
	0.000	0.000	2.850	2.850
CHELPG
AIM
ESP

<r²>	154.292
(<r²>)^1/2	12.421

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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