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	hartrees
Energy at 0K	-317.052368
Energy at 298.15K
HF Energy	-317.052368
Nuclear repulsion energy	212.557676

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3041	2910	10.38
2	A₁	2402	2298	0.02
3	A₁	849	812	4.86
4	A₁	575	550	0.40
5	A₁	168	160	21.04
6	A₂	360	344	0.00
7	E	2396	2293	0.68
7	E	2396	2293	0.68
8	E	1297	1241	2.30
8	E	1297	1241	2.30
9	E	1038	993	19.27
9	E	1038	993	19.27
10	E	573	548	0.00
10	E	573	548	0.00
11	E	362	346	0.19
11	E	362	346	0.19
12	E	131	126	6.84
12	E	131	126	6.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.507
H2	0.000	0.000	1.609
C3	0.000	1.405	0.059
C4	1.217	-0.702	0.059
C5	-1.217	-0.702	0.059
N6	0.000	2.515	-0.272
N7	2.178	-1.257	-0.272
N8	-2.178	-1.257	-0.272

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.1019	1.4745	1.4745	1.4745	2.6328	2.6328	2.6328
H2	1.1019		2.0918	2.0918	2.0918	3.1407	3.1407	3.1407
C3	1.4745	2.0918		2.4332	2.4332	1.1584	3.4554	3.4554
C4	1.4745	2.0918	2.4332		2.4332	3.4554	1.1584	3.4554
C5	1.4745	2.0918	2.4332	2.4332		3.4554	3.4554	1.1584
N6	2.6328	3.1407	1.1584	3.4554	3.4554		4.3557	4.3557
N7	2.6328	3.1407	3.4554	1.1584	3.4554	4.3557		4.3557
N8	2.6328	3.1407	3.4554	3.4554	1.1584	4.3557	4.3557

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.939	C1	C4	N7	178.939
C1	C5	N8	178.939	H2	C1	C3	107.689
H2	C1	C4	107.689	H2	C1	C5	107.689
C3	C1	C4	111.193	C3	C1	C5	111.193
C4	C1	C5	111.193

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	-0.330
2	H	0.323
3	C	0.424
4	C	0.424
5	C	0.424
6	N	-0.422
7	N	-0.422
8	N	-0.422

<r²>	201.532
(<r²>)^1/2	14.196

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)