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	hartrees
Energy at 0K	-316.822012
Energy at 298.15K
HF Energy	-316.822012
Nuclear repulsion energy	211.053338

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	2953	2913	9.44	94.66	0.16	0.27
2	A₁	2304	2272	0.08	112.53	0.07	0.14
3	A₁	816	805	4.42	6.91	0.11	0.20
4	A₁	556	548	0.14	3.32	0.00	0.00
5	A₁	160	157	18.34	3.05	0.71	0.83
6	A₂	344	339	0.00	0.00	0.75	0.86
7	E	2297	2265	1.48	36.32	0.75	0.86
7	E	2297	2265	1.48	36.32	0.75	0.86
8	E	1229	1212	1.79	4.73	0.75	0.86
8	E	1229	1212	1.79	4.73	0.75	0.86
9	E	997	984	14.57	2.16	0.75	0.86
9	E	997	984	14.57	2.16	0.75	0.86
10	E	550	542	0.13	2.43	0.75	0.86
10	E	550	542	0.13	2.43	0.75	0.86
11	E	346	341	0.05	3.98	0.75	0.86
11	E	346	341	0.05	3.98	0.75	0.86
12	E	125	124	5.90	5.60	0.75	0.86
12	E	125	124	5.90	5.60	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.509
H2	0.000	0.000	1.619
C3	0.000	1.411	0.061
C4	1.222	-0.705	0.061
C5	-1.222	-0.705	0.061
N6	0.000	2.533	-0.274
N7	2.194	-1.267	-0.274
N8	-2.194	-1.267	-0.274

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.1105	1.4802	1.4802	1.4802	2.6514	2.6514	2.6514
H2	1.1105		2.1021	2.1021	2.1021	3.1626	3.1626	3.1626
C3	1.4802	2.1021		2.4435	2.4435	1.1713	3.4775	3.4775
C4	1.4802	2.1021	2.4435		2.4435	3.4775	1.1713	3.4775
C5	1.4802	2.1021	2.4435	2.4435		3.4775	3.4775	1.1713
N6	2.6514	3.1626	1.1713	3.4775	3.4775		4.3875	4.3875
N7	2.6514	3.1626	3.4775	1.1713	3.4775	4.3875		4.3875
N8	2.6514	3.1626	3.4775	3.4775	1.1713	4.3875	4.3875

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	179.011	C1	C4	N7	179.011
C1	C5	N8	179.011	H2	C1	C3	107.612
H2	C1	C4	107.612	H2	C1	C5	107.612
C3	C1	C4	111.264	C3	C1	C5	111.264
C4	C1	C5	111.264

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

using model chemistry: PBEPBE/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	-0.278
2	H	0.268
3	C	0.408
4	C	0.408
5	C	0.408
6	N	-0.404
7	N	-0.404
8	N	-0.404

<r²>	203.729
(<r²>)^1/2	14.273

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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