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	hartrees
Energy at 0K	-317.159206
Energy at 298.15K
HF Energy	-317.159206
Nuclear repulsion energy	213.729622

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3023	2907	13.03
2	A₁	2392	2300	0.03
3	A₁	841	809	4.53
4	A₁	575	553	0.47
5	A₁	167	161	23.18
6	A₂	360	346	0.00
7	E	2385	2294	0.57
7	E	2385	2294	0.57
8	E	1279	1230	2.67
8	E	1279	1230	2.67
9	E	1033	993	16.41
9	E	1033	993	16.41
10	E	579	557	0.01
10	E	579	557	0.01
11	E	359	345	0.22
11	E	359	345	0.22
12	E	132	127	7.27
12	E	132	127	7.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.496
H2	0.000	0.000	1.595
C3	0.000	1.401	0.055
C4	1.213	-0.701	0.055
C5	-1.213	-0.701	0.055
N6	0.000	2.504	-0.265
N7	2.168	-1.252	-0.265
N8	-2.168	-1.252	-0.265

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0985	1.4689	1.4689	1.4689	2.6169	2.6169	2.6169
H2	1.0985		2.0817	2.0817	2.0817	3.1190	3.1190	3.1190
C3	1.4689	2.0817		2.4268	2.4268	1.1481	3.4412	3.4412
C4	1.4689	2.0817	2.4268		2.4268	3.4412	1.1481	3.4412
C5	1.4689	2.0817	2.4268	2.4268		3.4412	3.4412	1.1481
N6	2.6169	3.1190	1.1481	3.4412	3.4412		4.3364	4.3364
N7	2.6169	3.1190	3.4412	1.1481	3.4412	4.3364		4.3364
N8	2.6169	3.1190	3.4412	3.4412	1.1481	4.3364	4.3364

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.738	C1	C4	N7	178.738
C1	C5	N8	178.738	H2	C1	C3	107.475
H2	C1	C4	107.475	H2	C1	C5	107.475
C3	C1	C4	111.391	C3	C1	C5	111.391
C4	C1	C5	111.391

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

using model chemistry: B3PW91/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	-0.007
2	H	0.187
3	C	-0.035
4	C	-0.035
5	C	-0.035
6	N	-0.025
7	N	-0.025
8	N	-0.025

<r²>	200.366
(<r²>)^1/2	14.155

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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