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	hartrees
Energy at 0K	-316.967427
Energy at 298.15K
HF Energy	-316.589513
Nuclear repulsion energy	212.579841

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	3066	2928	9.07	78.95	0.15	0.26
2	A₁	2314	2210	0.34	90.76	0.06	0.11
3	A₁	844	806	4.55	6.87	0.09	0.17
4	A₁	573	548	0.59	3.57	0.00	0.00
5	A₁	169	162	22.95	2.29	0.70	0.82
6	A₂	359	343	0.00	0.00	0.75	0.86
7	E	2311	2207	4.83	25.75	0.75	0.86
7	E	2311	2207	4.84	25.75	0.75	0.86
8	E	1293	1235	3.08	3.20	0.75	0.86
8	E	1293	1235	3.08	3.20	0.75	0.86
9	E	1031	984	16.35	2.01	0.75	0.86
9	E	1031	984	16.36	2.01	0.75	0.86
10	E	574	548	0.03	1.85	0.75	0.86
10	E	574	548	0.03	1.85	0.75	0.86
11	E	360	343	0.42	2.72	0.75	0.86
11	E	360	343	0.42	2.73	0.75	0.86
12	E	133	127	7.37	4.25	0.75	0.86
12	E	133	127	7.37	4.25	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.510
H2	0.000	0.000	1.607
C3	0.000	1.402	0.059
C4	1.214	-0.701	0.059
C5	-1.214	-0.701	0.059
N6	0.000	2.514	-0.273
N7	2.177	-1.257	-0.273
N8	-2.177	-1.257	-0.273

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0972	1.4729	1.4729	1.4729	2.6333	2.6333	2.6333
H2	1.0972		2.0886	2.0886	2.0886	3.1396	3.1396	3.1396
C3	1.4729	2.0886		2.4288	2.4288	1.1606	3.4531	3.4531
C4	1.4729	2.0886	2.4288		2.4288	3.4531	1.1606	3.4531
C5	1.4729	2.0886	2.4288	2.4288		3.4531	3.4531	1.1606
N6	2.6333	3.1396	1.1606	3.4531	3.4531		4.3547	4.3547
N7	2.6333	3.1396	3.4531	1.1606	3.4531	4.3547		4.3547
N8	2.6333	3.1396	3.4531	3.4531	1.1606	4.3547	4.3547

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.837	C1	C4	N7	178.837
C1	C5	N8	178.837	H2	C1	C3	107.815
H2	C1	C4	107.815	H2	C1	C5	107.815
C3	C1	C4	111.076	C3	C1	C5	111.076
C4	C1	C5	111.076

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

using model chemistry: B2PLYP/6-31G(2df,p)

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	-0.410
2	H	0.244
3	C	0.277
4	C	0.277
5	C	0.277
6	N	-0.222
7	N	-0.222
8	N	-0.222

<r²>	201.519
(<r²>)^1/2	14.196

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

using model chemistry: B2PLYP/6-31G(2df,p)

States and conformations

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