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	hartrees
Energy at 0K	-317.083819
Energy at 298.15K
HF Energy	-317.083819
Nuclear repulsion energy	211.295638

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	3020	2905	7.50	90.21	0.16	0.28
2	A₁	2342	2253	0.01	87.97	0.07	0.12
3	A₁	851	818	9.82	7.83	0.16	0.27
4	A₁	580	558	0.02	4.07	0.00	0.00
5	A₁	171	165	17.83	3.41	0.71	0.83
6	A₂	355	341	0.00	0.00	0.75	0.86
7	E	2334	2246	0.62	29.06	0.75	0.86
7	E	2334	2246	0.62	29.06	0.75	0.86
8	E	1322	1272	0.54	5.35	0.75	0.86
8	E	1322	1272	0.54	5.35	0.75	0.86
9	E	1027	988	27.64	3.22	0.75	0.86
9	E	1027	988	27.64	3.22	0.75	0.86
10	E	578	556	0.24	3.44	0.75	0.86
10	E	578	556	0.24	3.44	0.75	0.86
11	E	360	346	0.00	5.27	0.75	0.86
11	E	360	346	0.00	5.27	0.75	0.86
12	E	135	130	5.92	6.40	0.75	0.86
12	E	135	130	5.92	6.40	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.504
H2	0.000	0.000	1.607
C3	0.000	1.411	0.060
C4	1.222	-0.705	0.060
C5	-1.222	-0.705	0.060
N6	0.000	2.532	-0.272
N7	2.193	-1.266	-0.272
N8	-2.193	-1.266	-0.272

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.1029	1.4787	1.4787	1.4787	2.6481	2.6481	2.6481
H2	1.1029		2.0933	2.0933	2.0933	3.1529	3.1529	3.1529
C3	1.4787	2.0933		2.4431	2.4431	1.1695	3.4758	3.4758
C4	1.4787	2.0933	2.4431		2.4431	3.4758	1.1695	3.4758
C5	1.4787	2.0933	2.4431	2.4431		3.4758	3.4758	1.1695
N6	2.6481	3.1529	1.1695	3.4758	3.4758		4.3851	4.3851
N7	2.6481	3.1529	3.4758	1.1695	3.4758	4.3851		4.3851
N8	2.6481	3.1529	3.4758	3.4758	1.1695	4.3851	4.3851

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	179.046	C1	C4	N7	179.046
C1	C5	N8	179.046	H2	C1	C3	107.466
H2	C1	C4	107.466	H2	C1	C5	107.466
C3	C1	C4	111.400	C3	C1	C5	111.400
C4	C1	C5	111.400

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

using model chemistry: B3LYP/6-31G

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	-0.215
2	H	0.293
3	C	0.171
4	C	0.171
5	C	0.171
6	N	-0.197
7	N	-0.197
8	N	-0.197

<r²>	204.223
(<r²>)^1/2	14.291

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

using model chemistry: B3LYP/6-31G

States and conformations

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