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	hartrees
Energy at 0K	-317.086885
Energy at 298.15K
HF Energy	-317.086885
Nuclear repulsion energy	213.383939

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	3065	3065	10.79	78.28	0.15	0.26
2	A₁	2423	2423	0.01	105.03	0.06	0.11
3	A₁	849	849	3.96	6.32	0.10	0.18
4	A₁	581	581	0.92	3.39	0.00	0.00
5	A₁	173	173	24.30	2.36	0.70	0.82
6	A₂	370	370	0.00	0.00	0.75	0.86
7	E	2417	2417	0.41	30.67	0.75	0.86
7	E	2417	2417	0.42	30.69	0.75	0.86
8	E	1293	1293	3.14	2.95	0.75	0.86
8	E	1293	1293	3.17	2.95	0.75	0.86
9	E	1042	1042	18.63	1.73	0.75	0.86
9	E	1042	1042	18.60	1.72	0.75	0.86
10	E	586	586	0.14	2.19	0.75	0.86
10	E	586	586	0.14	2.20	0.75	0.86
11	E	372	372	0.47	3.02	0.75	0.86
11	E	372	372	0.47	3.01	0.75	0.86
12	E	136	136	7.76	4.39	0.75	0.86
12	E	136	136	7.76	4.39	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.504
H2	0.000	0.000	1.602
C3	0.000	1.403	0.056
C4	1.215	-0.701	0.056
C5	-1.215	-0.701	0.056
N6	0.000	2.506	-0.268
N7	2.170	-1.253	-0.268
N8	-2.170	-1.253	-0.268

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0981	1.4727	1.4727	1.4727	2.6222	2.6222	2.6222
H2	1.0981		2.0875	2.0875	2.0875	3.1269	3.1269	3.1269
C3	1.4727	2.0875		2.4300	2.4300	1.1497	3.4452	3.4452
C4	1.4727	2.0875	2.4300		2.4300	3.4452	1.1497	3.4452
C5	1.4727	2.0875	2.4300	2.4300		3.4452	3.4452	1.1497
N6	2.6222	3.1269	1.1497	3.4452	3.4452		4.3404	4.3404
N7	2.6222	3.1269	3.4452	1.1497	3.4452	4.3404		4.3404
N8	2.6222	3.1269	3.4452	3.4452	1.1497	4.3404	4.3404

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.703	C1	C4	N7	178.703
C1	C5	N8	178.703	H2	C1	C3	107.696
H2	C1	C4	107.696	H2	C1	C5	107.696
C3	C1	C4	111.187	C3	C1	C5	111.187
C4	C1	C5	111.186

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

using model chemistry: wB97X-D/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	-0.419
2	H	0.265
3	C	0.327
4	C	0.327
5	C	0.327
6	N	-0.276
7	N	-0.276
8	N	-0.276

<r²>	200.428
(<r²>)^1/2	14.157

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

using model chemistry: wB97X-D/6-31G(2df,p)

States and conformations

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