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	hartrees
Energy at 0K	-317.241037
Energy at 298.15K
HF Energy	-317.241037
Nuclear repulsion energy	211.738383

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	2925	2915	8.93	90.92	0.10	0.18
2	A₁	2280	2272	0.18	190.26	0.04	0.08
3	A₁	808	805	4.68	6.93	0.06	0.12
4	A₁	551	549	0.33	6.49	0.00	0.01
5	A₁	162	161	22.55	1.95	0.67	0.80
6	A₂	339	337	0.00	0.00	0.75	0.86
7	E	2270	2263	1.70	34.10	0.75	0.86
7	E	2270	2263	1.70	34.06	0.75	0.86
8	E	1246	1241	2.97	2.96	0.75	0.86
8	E	1246	1241	2.97	2.95	0.75	0.86
9	E	976	973	16.48	0.99	0.75	0.86
9	E	976	973	16.48	1.00	0.75	0.86
10	E	552	550	0.00	1.02	0.75	0.86
10	E	552	550	0.00	0.98	0.75	0.86
11	E	337	336	0.16	1.97	0.75	0.86
11	E	337	336	0.16	1.97	0.75	0.86
12	E	128	128	6.88	3.87	0.75	0.86
12	E	128	128	6.88	3.92	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.497
H2	0.000	0.000	1.601
C3	0.000	1.415	0.055
C4	1.225	-0.707	0.055
C5	-1.225	-0.707	0.055
N6	0.000	2.529	-0.265
N7	2.190	-1.264	-0.265
N8	-2.190	-1.264	-0.265

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.1041	1.4820	1.4820	1.4820	2.6411	2.6411	2.6411
H2	1.1041		2.0955	2.0955	2.0955	3.1426	3.1426	3.1426
C3	1.4820	2.0955		2.4502	2.4502	1.1593	3.4751	3.4751
C4	1.4820	2.0955	2.4502		2.4502	3.4751	1.1593	3.4751
C5	1.4820	2.0955	2.4502	2.4502		3.4751	3.4751	1.1593
N6	2.6411	3.1426	1.1593	3.4751	3.4751		4.3803	4.3803
N7	2.6411	3.1426	3.4751	1.1593	3.4751	4.3803		4.3803
N8	2.6411	3.1426	3.4751	3.4751	1.1593	4.3803	4.3803

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.658	C1	C4	N7	178.658
C1	C5	N8	178.658	H2	C1	C3	107.347
H2	C1	C4	107.347	H2	C1	C5	107.347
C3	C1	C4	111.509	C3	C1	C5	111.509
C4	C1	C5	111.509

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

using model chemistry: BLYP/aug-cc-pVTZ

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	0.583
2	H	0.118
3	C	0.187
4	C	0.187
5	C	0.187
6	N	-0.420
7	N	-0.420
8	N	-0.420

	x	y	z	Total
	0.000	0.000	2.679	2.679
CHELPG
AIM
ESP

<r²>	204.362
(<r²>)^1/2	14.296

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

using model chemistry: BLYP/aug-cc-pVTZ

States and conformations

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