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	hartrees
Energy at 0K	-315.310852
Energy at 298.15K
HF Energy	-315.310852
Nuclear repulsion energy	212.949136

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3045	2927	13.95
2	A₁	2378	2285	0.31
3	A₁	872	838	8.55
4	A₁	604	581	0.08
5	A₁	195	187	14.43
6	A₂	453	435	0.00
7	E	2370	2278	1.90
7	E	2370	2278	1.90
8	E	1326	1275	0.22
8	E	1326	1275	0.22
9	E	1037	997	22.21
9	E	1037	997	22.21
10	E	640	615	0.07
10	E	640	615	0.07
11	E	451	434	0.04
11	E	451	434	0.04
12	E	158	152	4.96
12	E	158	152	4.96

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.535
H2	0.000	0.000	1.639
C3	0.000	1.394	0.069
C4	1.207	-0.697	0.069
C5	-1.207	-0.697	0.069
N6	0.000	2.499	-0.291
N7	2.165	-1.250	-0.291
N8	-2.165	-1.250	-0.291

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.1040	1.4695	1.4695	1.4695	2.6324	2.6324	2.6324
H2	1.1040		2.0992	2.0992	2.0992	3.1578	3.1578	3.1578
C3	1.4695	2.0992		2.4140	2.4140	1.1629	3.4356	3.4356
C4	1.4695	2.0992	2.4140		2.4140	3.4356	1.1629	3.4356
C5	1.4695	2.0992	2.4140	2.4140		3.4356	3.4356	1.1629
N6	2.6324	3.1578	1.1629	3.4356	3.4356		4.3292	4.3292
N7	2.6324	3.1578	3.4356	1.1629	3.4356	4.3292		4.3292
N8	2.6324	3.1578	3.4356	3.4356	1.1629	4.3292	4.3292

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	179.557	C1	C4	N7	179.557
C1	C5	N8	179.557	H2	C1	C3	108.481
H2	C1	C4	108.481	H2	C1	C5	108.481
C3	C1	C4	110.443	C3	C1	C5	110.443
C4	C1	C5	110.443

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

using model chemistry: B3PW91/3-21G

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	-0.543
2	H	0.385
3	C	0.479
4	C	0.479
5	C	0.479
6	N	-0.426
7	N	-0.426
8	N	-0.426

<r²>	200.020
(<r²>)^1/2	14.143

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

using model chemistry: B3PW91/3-21G

States and conformations

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