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	hartrees
Energy at 0K	-316.898000
Energy at 298.15K
HF Energy	-316.898000
Nuclear repulsion energy	211.982660

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	2945	2915	7.50	89.83	0.14	0.24
2	A₁	2298	2274	0.10	128.95	0.06	0.12
3	A₁	816	808	5.16	6.78	0.11	0.19
4	A₁	560	554	0.06	3.88	0.00	0.00
5	A₁	162	160	18.46	2.91	0.72	0.84
6	A₂	351	347	0.00	0.00	0.75	0.86
7	E	2291	2267	1.69	36.65	0.75	0.86
7	E	2291	2267	1.69	36.65	0.75	0.86
8	E	1246	1233	1.43	3.68	0.75	0.86
8	E	1246	1233	1.43	3.68	0.75	0.86
9	E	1002	992	15.07	1.82	0.75	0.86
9	E	1002	992	15.07	1.82	0.75	0.86
10	E	560	554	0.09	2.27	0.75	0.86
10	E	560	554	0.09	2.27	0.75	0.86
11	E	349	345	0.03	3.62	0.75	0.86
11	E	349	345	0.03	3.62	0.75	0.86
12	E	128	127	6.03	5.33	0.75	0.86
12	E	128	127	6.03	5.33	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		1.1089	1.4757	1.4757	1.4757	2.6389	2.6389	2.6389
H2	1.1089		2.0955	2.0955	2.0955	3.1479	3.1479	3.1479
C3	1.4757	2.0955		2.4378	2.4378	1.1633	3.4649	3.4649
C4	1.4757	2.0955	2.4378		2.4378	3.4649	1.1633	3.4649
C5	1.4757	2.0955	2.4378	2.4378		3.4649	3.4649	1.1633
N6	2.6389	3.1479	1.1633	3.4649	3.4649		4.3698	4.3698
N7	2.6389	3.1479	3.4649	1.1633	3.4649	4.3698		4.3698
N8	2.6389	3.1479	3.4649	3.4649	1.1633	4.3698	4.3698

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.998	C1	C4	N7	178.998
C1	C5	N8	178.998	H2	C1	C3	107.493
H2	C1	C4	107.493	H2	C1	C5	107.493
C3	C1	C4	111.375	C3	C1	C5	111.375
C4	C1	C5	111.375

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	-0.401
2	H	0.346
3	C	0.198
4	C	0.198
5	C	0.198
6	N	-0.179
7	N	-0.179
8	N	-0.179

<r²>	202.783
(<r²>)^1/2	14.240

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)