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	hartrees
Energy at 0K	-317.053702
Energy at 298.15K
HF Energy	-317.053702
Nuclear repulsion energy	212.570468

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3041	2914	11.25
2	A₁	2402	2302	0.01
3	A₁	845	810	4.85
4	A₁	575	551	0.38
5	A₁	167	160	21.16
6	A₂	359	344	0.00
7	E	2396	2297	0.64
7	E	2396	2297	0.64
8	E	1282	1229	2.39
8	E	1282	1229	2.39
9	E	1036	993	18.86
9	E	1036	993	18.86
10	E	573	549	0.00
10	E	573	549	0.00
11	E	362	346	0.17
11	E	362	346	0.17
12	E	131	126	6.84
12	E	131	126	6.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.504
H2	0.000	0.000	1.606
C3	0.000	1.405	0.058
C4	1.217	-0.702	0.058
C5	-1.217	-0.702	0.058
N6	0.000	2.516	-0.271
N7	2.179	-1.258	-0.271
N8	-2.179	-1.258	-0.271

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.1015	1.4739	1.4739	1.4739	2.6322	2.6322	2.6322
H2	1.1015		2.0899	2.0899	2.0899	3.1382	3.1382	3.1382
C3	1.4739	2.0899		2.4334	2.4334	1.1584	3.4561	3.4561
C4	1.4739	2.0899	2.4334		2.4334	3.4561	1.1584	3.4561
C5	1.4739	2.0899	2.4334	2.4334		3.4561	3.4561	1.1584
N6	2.6322	3.1382	1.1584	3.4561	3.4561		4.3572	4.3572
N7	2.6322	3.1382	3.4561	1.1584	3.4561	4.3572		4.3572
N8	2.6322	3.1382	3.4561	3.4561	1.1584	4.3572	4.3572

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.894	C1	C4	N7	178.894
C1	C5	N8	178.894	H2	C1	C3	107.603
H2	C1	C4	107.603	H2	C1	C5	107.603
C3	C1	C4	111.273	C3	C1	C5	111.273
C4	C1	C5	111.273

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

using model chemistry: B3PW91/6-31G**

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	-0.265
2	H	0.286
3	C	0.415
4	C	0.415
5	C	0.415
6	N	-0.422
7	N	-0.422
8	N	-0.422

<r²>	201.583
(<r²>)^1/2	14.198

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

using model chemistry: B3PW91/6-31G**

States and conformations

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