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	hartrees
Energy at 0K	-316.931213
Energy at 298.15K
HF Energy	-316.593917
Nuclear repulsion energy	211.468462

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	3069	2941	8.38	85.59	0.15	0.26
2	A₁	2304	2207	0.34	84.66	0.06	0.11
3	A₁	842	806	6.70	7.10	0.10	0.18
4	A₁	572	548	0.05	3.51	0.00	0.00
5	A₁	165	159	18.51	2.56	0.71	0.83
6	A₂	352	337	0.00	0.00	0.75	0.86
7	E	2302	2206	5.21	25.51	0.75	0.86
7	E	2302	2206	5.21	25.51	0.75	0.86
8	E	1286	1232	3.81	3.22	0.75	0.86
8	E	1286	1232	3.81	3.22	0.75	0.86
9	E	1036	992	18.12	2.22	0.75	0.86
9	E	1036	992	18.12	2.22	0.75	0.86
10	E	570	546	0.05	2.02	0.75	0.86
10	E	570	546	0.05	2.02	0.75	0.86
11	E	350	335	0.10	3.16	0.75	0.86
11	E	350	335	0.10	3.16	0.75	0.86
12	E	132	126	6.12	4.73	0.75	0.86
12	E	132	126	6.12	4.73	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.511
H2	0.000	0.000	1.615
C3	0.000	1.408	0.061
C4	1.220	-0.704	0.061
C5	-1.220	-0.704	0.061
N6	0.000	2.528	-0.275
N7	2.189	-1.264	-0.275
N8	-2.189	-1.264	-0.275

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.1045	1.4786	1.4786	1.4786	2.6468	2.6468	2.6468
H2	1.1045		2.0977	2.0977	2.0977	3.1560	3.1560	3.1560
C3	1.4786	2.0977		2.4396	2.4396	1.1683	3.4706	3.4706
C4	1.4786	2.0977	2.4396		2.4396	3.4706	1.1683	3.4706
C5	1.4786	2.0977	2.4396	2.4396		3.4706	3.4706	1.1683
N6	2.6468	3.1560	1.1683	3.4706	3.4706		4.3780	4.3780
N7	2.6468	3.1560	3.4706	1.1683	3.4706	4.3780		4.3780
N8	2.6468	3.1560	3.4706	3.4706	1.1683	4.3780	4.3780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.961	C1	C4	N7	178.961
C1	C5	N8	178.961	H2	C1	C3	107.719
H2	C1	C4	107.719	H2	C1	C5	107.719
C3	C1	C4	111.165	C3	C1	C5	111.165
C4	C1	C5	111.165

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

using model chemistry: B2PLYP=FULLultrafine/cc-pVDZ

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	-0.036
2	H	0.150
3	C	0.012
4	C	0.012
5	C	0.012
6	N	-0.049
7	N	-0.049
8	N	-0.049

<r²>	203.371
(<r²>)^1/2	14.261

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

using model chemistry: B2PLYP=FULLultrafine/cc-pVDZ

States and conformations

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