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	hartrees
Energy at 0K	-317.220258
Energy at 298.15K
HF Energy	-317.220258
Nuclear repulsion energy	212.547466

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	3031	2925	7.94	84.62	0.15	0.26
2	A₁	2361	2278	0.09	119.23	0.06	0.11
3	A₁	836	807	4.97	6.86	0.09	0.17
4	A₁	570	550	0.45	3.89	0.00	0.00
5	A₁	167	161	21.75	2.39	0.70	0.83
6	A₂	361	349	0.00	0.00	0.75	0.86
7	E	2353	2271	1.04	32.29	0.75	0.86
7	E	2353	2271	1.04	32.29	0.75	0.86
8	E	1271	1227	3.39	3.41	0.75	0.86
8	E	1271	1227	3.39	3.41	0.75	0.86
9	E	1016	980	17.54	1.87	0.75	0.86
9	E	1016	980	17.54	1.87	0.75	0.86
10	E	572	552	0.00	1.82	0.75	0.86
10	E	572	552	0.00	1.82	0.75	0.86
11	E	361	349	0.25	2.79	0.75	0.86
11	E	361	349	0.25	2.79	0.75	0.86
12	E	131	126	6.87	4.40	0.75	0.86
12	E	131	126	6.87	4.40	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.509
H2	0.000	0.000	1.608
C3	0.000	1.406	0.059
C4	1.217	-0.703	0.059
C5	-1.217	-0.703	0.059
N6	0.000	2.515	-0.272
N7	2.178	-1.257	-0.272
N8	-2.178	-1.257	-0.272

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0995	1.4761	1.4761	1.4761	2.6333	2.6333	2.6333
H2	1.0995		2.0924	2.0924	2.0924	3.1402	3.1402	3.1402
C3	1.4761	2.0924		2.4348	2.4348	1.1573	3.4561	3.4561
C4	1.4761	2.0924	2.4348		2.4348	3.4561	1.1573	3.4561
C5	1.4761	2.0924	2.4348	2.4348		3.4561	3.4561	1.1573
N6	2.6333	3.1402	1.1573	3.4561	3.4561		4.3557	4.3557
N7	2.6333	3.1402	3.4561	1.1573	3.4561	4.3557		4.3557
N8	2.6333	3.1402	3.4561	3.4561	1.1573	4.3557	4.3557

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.839	C1	C4	N7	178.839
C1	C5	N8	178.839	H2	C1	C3	107.765
H2	C1	C4	107.765	H2	C1	C5	107.765
C3	C1	C4	111.122	C3	C1	C5	111.122
C4	C1	C5	111.122

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

using model chemistry: TPSSh/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	-0.461
2	H	0.255
3	C	0.373
4	C	0.373
5	C	0.373
6	N	-0.304
7	N	-0.304
8	N	-0.304

<r²>	201.472
(<r²>)^1/2	14.194

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

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

States and conformations

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