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	hartrees
Energy at 0K	-316.835431
Energy at 298.15K
HF Energy	-316.835431
Nuclear repulsion energy	213.463404

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	3050	2919	12.37	80.92	0.14	0.25
2	A₁	2417	2314	0.01	115.86	0.06	0.11
3	A₁	849	812	3.42	6.28	0.09	0.17
4	A₁	582	557	0.81	3.34	0.00	0.00
5	A₁	171	164	23.29	2.29	0.70	0.82
6	A₂	371	355	0.00	0.00	0.75	0.86
7	E	2412	2308	0.49	32.37	0.75	0.86
7	E	2412	2308	0.49	32.37	0.75	0.86
8	E	1279	1224	2.92	3.13	0.75	0.86
8	E	1279	1224	2.92	3.13	0.75	0.86
9	E	1045	1000	15.62	1.62	0.75	0.86
9	E	1045	1000	15.62	1.62	0.75	0.86
10	E	584	559	0.05	2.03	0.75	0.86
10	E	584	559	0.05	2.03	0.75	0.86
11	E	372	356	0.37	2.84	0.75	0.86
11	E	372	356	0.37	2.84	0.75	0.86
12	E	134	128	7.40	4.23	0.75	0.86
12	E	134	128	7.40	4.23	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.501
H2	0.000	0.000	1.602
C3	0.000	1.400	0.057
C4	1.213	-0.700	0.057
C5	-1.213	-0.700	0.057
N6	0.000	2.505	-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		1.1006	1.4691	1.4691	1.4691	2.6208	2.6208	2.6208
H2	1.1006		2.0853	2.0853	2.0853	3.1262	3.1262	3.1262
C3	1.4691	2.0853		2.4252	2.4252	1.1519	3.4425	3.4425
C4	1.4691	2.0853	2.4252		2.4252	3.4425	1.1519	3.4425
C5	1.4691	2.0853	2.4252	2.4252		3.4425	3.4425	1.1519
N6	2.6208	3.1262	1.1519	3.4425	3.4425		4.3395	4.3395
N7	2.6208	3.1262	3.4425	1.1519	3.4425	4.3395		4.3395
N8	2.6208	3.1262	3.4425	3.4425	1.1519	4.3395	4.3395

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.748	C1	C4	N7	178.748
C1	C5	N8	178.748	H2	C1	C3	107.617
H2	C1	C4	107.617	H2	C1	C5	107.617
C3	C1	C4	111.261	C3	C1	C5	111.261
C4	C1	C5	111.261

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

using model chemistry: PBE1PBE/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	-0.452
2	H	0.264
3	C	0.348
4	C	0.348
5	C	0.348
6	N	-0.286
7	N	-0.286
8	N	-0.286

<r²>	200.150
(<r²>)^1/2	14.147

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

using model chemistry: PBE1PBE/6-31G(2df,p)

States and conformations

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