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	hartrees
Energy at 0K	-316.932909
Energy at 298.15K
HF Energy	-316.932909
Nuclear repulsion energy	213.964571

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	3038	3038	15.24	85.14	0.11	0.19
2	A₁	2411	2411	0.05	146.20	0.05	0.09
3	A₁	848	848	4.42	6.19	0.09	0.16
4	A₁	581	581	0.57	4.10	0.00	0.00
5	A₁	169	169	23.94	2.33	0.70	0.82
6	A₂	366	366	0.00	0.00	0.75	0.86
7	E	2406	2406	0.53	33.06	0.75	0.86
7	E	2406	2406	0.53	33.05	0.75	0.86
8	E	1285	1285	2.89	2.55	0.75	0.86
8	E	1285	1285	2.89	2.55	0.75	0.86
9	E	1045	1045	16.19	1.16	0.75	0.86
9	E	1045	1045	16.19	1.16	0.75	0.86
10	E	585	585	0.03	2.03	0.75	0.86
10	E	585	585	0.03	2.03	0.75	0.86
11	E	365	365	0.26	2.65	0.75	0.86
11	E	365	365	0.26	2.65	0.75	0.86
12	E	133	133	7.48	4.34	0.75	0.86
12	E	133	133	7.48	4.34	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.497
H2	0.000	0.000	1.596
C3	0.000	1.400	0.056
C4	1.212	-0.700	0.056
C5	-1.212	-0.700	0.056
N6	0.000	2.500	-0.266
N7	2.165	-1.250	-0.266
N8	-2.165	-1.250	-0.266

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0987	1.4675	1.4675	1.4675	2.6141	2.6141	2.6141
H2	1.0987		2.0810	2.0810	2.0810	3.1172	3.1172	3.1172
C3	1.4675	2.0810		2.4241	2.4241	1.1467	3.4370	3.4370
C4	1.4675	2.0810	2.4241		2.4241	3.4370	1.1467	3.4370
C5	1.4675	2.0810	2.4241	2.4241		3.4370	3.4370	1.1467
N6	2.6141	3.1172	1.1467	3.4370	3.4370		4.3307	4.3307
N7	2.6141	3.1172	3.4370	1.1467	3.4370	4.3307		4.3307
N8	2.6141	3.1172	3.4370	3.4370	1.1467	4.3307	4.3307

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.770	C1	C4	N7	178.770
C1	C5	N8	178.770	H2	C1	C3	107.507
H2	C1	C4	107.507	H2	C1	C5	107.507
C3	C1	C4	111.362	C3	C1	C5	111.362
C4	C1	C5	111.362

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

using model chemistry: PBE1PBE/Def2TZVPP

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	0.427
2	H	0.156
3	C	-0.259
4	C	-0.259
5	C	-0.259
6	N	0.065
7	N	0.065
8	N	0.065

	x	y	z	Total
	0.000	0.000	2.769	2.769
CHELPG
AIM
ESP

<r²>	200.122
(<r²>)^1/2	14.146

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

using model chemistry: PBE1PBE/Def2TZVPP

States and conformations

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