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	hartrees
Energy at 0K	-316.899240
Energy at 298.15K
HF Energy	-316.899240
Nuclear repulsion energy	211.997264

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	2939	2912	10.15	92.77	0.13	0.23
2	A₁	2298	2277	0.09	129.58	0.06	0.12
3	A₁	814	806	5.27	6.67	0.10	0.19
4	A₁	559	554	0.05	3.84	0.00	0.00
5	A₁	161	160	18.51	2.92	0.72	0.83
6	A₂	351	347	0.00	0.00	0.75	0.86
7	E	2291	2270	1.63	36.81	0.75	0.86
7	E	2291	2270	1.63	36.81	0.75	0.86
8	E	1232	1220	1.58	3.52	0.75	0.86
8	E	1232	1220	1.58	3.52	0.75	0.86
9	E	1001	992	14.51	1.72	0.75	0.86
9	E	1001	992	14.51	1.72	0.75	0.86
10	E	560	554	0.09	2.28	0.75	0.86
10	E	560	554	0.09	2.29	0.75	0.86
11	E	348	345	0.03	3.59	0.75	0.86
11	E	348	345	0.03	3.59	0.75	0.86
12	E	128	127	6.01	5.34	0.75	0.86
12	E	128	127	6.01	5.34	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.503
H2	0.000	0.000	1.612
C3	0.000	1.407	0.059
C4	1.219	-0.704	0.059
C5	-1.219	-0.704	0.059
N6	0.000	2.523	-0.271
N7	2.185	-1.261	-0.271
N8	-2.185	-1.261	-0.271

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.1090	1.4755	1.4755	1.4755	2.6387	2.6387	2.6387
H2	1.1090		2.0955	2.0955	2.0955	3.1478	3.1478	3.1478
C3	1.4755	2.0955		2.4374	2.4374	1.1633	3.4646	3.4646
C4	1.4755	2.0955	2.4374		2.4374	3.4646	1.1633	3.4646
C5	1.4755	2.0955	2.4374	2.4374		3.4646	3.4646	1.1633
N6	2.6387	3.1478	1.1633	3.4646	3.4646		4.3695	4.3695
N7	2.6387	3.1478	3.4646	1.1633	3.4646	4.3695		4.3695
N8	2.6387	3.1478	3.4646	3.4646	1.1633	4.3695	4.3695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.979	C1	C4	N7	178.979
C1	C5	N8	178.979	H2	C1	C3	107.500
H2	C1	C4	107.500	H2	C1	C5	107.500
C3	C1	C4	111.368	C3	C1	C5	111.368
C4	C1	C5	111.368

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

using model chemistry: PBEPBE/6-311G**

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	-0.190
2	H	0.258
3	C	0.156
4	C	0.156
5	C	0.156
6	N	-0.179
7	N	-0.179
8	N	-0.179

<r²>	202.752
(<r²>)^1/2	14.239

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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