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	hartrees
Energy at 0K	-317.077157
Energy at 298.15K
HF Energy	-317.077157
Nuclear repulsion energy	212.466651

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3037	2930	11.46
2	A₁	2394	2310	0.00
3	A₁	841	812	5.24
4	A₁	577	557	0.13
5	A₁	167	161	19.14
6	A₂	362	349	0.00
7	E	2389	2305	0.41
7	E	2389	2305	0.41
8	E	1268	1223	3.56
8	E	1268	1223	3.56
9	E	1039	1003	17.66
9	E	1039	1003	17.66
10	E	576	556	0.02
10	E	576	556	0.02
11	E	361	348	0.09
11	E	361	348	0.09
12	E	132	128	6.24
12	E	132	128	6.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.502
H2	0.000	0.000	1.609
C3	0.000	1.405	0.058
C4	1.217	-0.703	0.058
C5	-1.217	-0.703	0.058
N6	0.000	2.517	-0.270
N7	2.180	-1.259	-0.270
N8	-2.180	-1.259	-0.270

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.1071	1.4737	1.4737	1.4737	2.6329	2.6329	2.6329
H2	1.1071		2.0930	2.0930	2.0930	3.1411	3.1411	3.1411
C3	1.4737	2.0930		2.4339	2.4339	1.1593	3.4577	3.4577
C4	1.4737	2.0930	2.4339		2.4339	3.4577	1.1593	3.4577
C5	1.4737	2.0930	2.4339	2.4339		3.4577	3.4577	1.1593
N6	2.6329	3.1411	1.1593	3.4577	3.4577		4.3599	4.3599
N7	2.6329	3.1411	3.4577	1.1593	3.4577	4.3599		4.3599
N8	2.6329	3.1411	3.4577	3.4577	1.1593	4.3599	4.3599

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.887	C1	C4	N7	178.887
C1	C5	N8	178.887	H2	C1	C3	107.537
H2	C1	C4	107.537	H2	C1	C5	107.537
C3	C1	C4	111.335	C3	C1	C5	111.335
C4	C1	C5	111.335

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

using model chemistry: B3PW91/cc-pVDZ

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	-0.078
2	H	0.168
3	C	0.053
4	C	0.053
5	C	0.053
6	N	-0.083
7	N	-0.083
8	N	-0.083

<r²>	201.709
(<r²>)^1/2	14.202

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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