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	hartrees
Energy at 0K	-317.127989
Energy at 298.15K
HF Energy	-317.127989
Nuclear repulsion energy	213.483030

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3035	2921	8.90
2	A₁	2395	2305	0.02
3	A₁	845	813	5.45
4	A₁	578	557	0.28
5	A₁	169	163	21.32
6	A₂	367	353	0.00
7	E	2389	2300	0.75
7	E	2389	2300	0.75
8	E	1296	1248	2.14
8	E	1296	1248	2.14
9	E	1039	1001	19.06
9	E	1039	1001	19.06
10	E	583	561	0.00
10	E	583	561	0.00
11	E	365	351	0.14
11	E	365	351	0.14
12	E	134	129	6.97
12	E	134	129	6.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.500
H2	0.000	0.000	1.599
C3	0.000	1.402	0.057
C4	1.214	-0.701	0.057
C5	-1.214	-0.701	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		1.0998	1.4698	1.4698	1.4698	2.6203	2.6203	2.6203
H2	1.0998		2.0841	2.0841	2.0841	3.1246	3.1246	3.1246
C3	1.4698	2.0841		2.4277	2.4277	1.1506	3.4437	3.4437
C4	1.4698	2.0841	2.4277		2.4277	3.4437	1.1506	3.4437
C5	1.4698	2.0841	2.4277	2.4277		3.4437	3.4437	1.1506
N6	2.6203	3.1246	1.1506	3.4437	3.4437		4.3396	4.3396
N7	2.6203	3.1246	3.4437	1.1506	3.4437	4.3396		4.3396
N8	2.6203	3.1246	3.4437	3.4437	1.1506	4.3396	4.3396

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.870	C1	C4	N7	178.870
C1	C5	N8	178.870	H2	C1	C3	107.522
H2	C1	C4	107.522	H2	C1	C5	107.522
C3	C1	C4	111.348	C3	C1	C5	111.348
C4	C1	C5	111.348

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

using model chemistry: B3PW91/6-311G*

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	-0.385
2	H	0.357
3	C	0.227
4	C	0.227
5	C	0.227
6	N	-0.217
7	N	-0.217
8	N	-0.217

<r²>	200.615
(<r²>)^1/2	14.164

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

using model chemistry: B3PW91/6-311G*

States and conformations

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