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	hartrees
Energy at 0K	-316.994809
Energy at 298.15K
HF Energy	-316.646388
Nuclear repulsion energy	212.605215

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3058	3058	8.96	83.34	0.14	0.24
2	A₁	2306	2306	0.39	90.94	0.06	0.11
3	A₁	844	844	7.11	6.82	0.11	0.21
4	A₁	573	573	0.13	3.52	0.00	0.00
5	A₁	167	167	20.61	2.77	0.71	0.83
6	A₂	358	358	0.00	0.00	0.75	0.86
7	E	2304	2304	5.61	26.50	0.75	0.86
7	E	2304	2304	5.61	26.50	0.75	0.86
8	E	1302	1302	2.74	3.05	0.75	0.86
8	E	1302	1302	2.74	3.05	0.75	0.86
9	E	1033	1033	18.89	2.10	0.75	0.86
9	E	1033	1033	18.89	2.09	0.75	0.86
10	E	577	577	0.00	2.52	0.75	0.86
10	E	577	577	0.00	2.52	0.75	0.86
11	E	354	354	0.14	3.60	0.75	0.86
11	E	354	354	0.14	3.60	0.75	0.86
12	E	133	133	6.80	5.12	0.75	0.86
12	E	133	133	6.80	5.12	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.509
H2	0.000	0.000	1.606
C3	0.000	1.404	0.060
C4	1.216	-0.702	0.060
C5	-1.216	-0.702	0.060
N6	0.000	2.514	-0.273
N7	2.177	-1.257	-0.273
N8	-2.177	-1.257	-0.273

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0969	1.4739	1.4739	1.4739	2.6327	2.6327	2.6327
H2	1.0969		2.0882	2.0882	2.0882	3.1383	3.1383	3.1383
C3	1.4739	2.0882		2.4315	2.4315	1.1589	3.4541	3.4541
C4	1.4739	2.0882	2.4315		2.4315	3.4541	1.1589	3.4541
C5	1.4739	2.0882	2.4315	2.4315		3.4541	3.4541	1.1589
N6	2.6327	3.1383	1.1589	3.4541	3.4541		4.3545	4.3545
N7	2.6327	3.1383	3.4541	1.1589	3.4541	4.3545		4.3545
N8	2.6327	3.1383	3.4541	3.4541	1.1589	4.3545	4.3545

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.928	C1	C4	N7	178.928
C1	C5	N8	178.928	H2	C1	C3	107.739
H2	C1	C4	107.739	H2	C1	C5	107.739
C3	C1	C4	111.147	C3	C1	C5	111.147
C4	C1	C5	111.147

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

using model chemistry: B2PLYP/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	-0.113
2	H	0.246
3	C	0.135
4	C	0.135
5	C	0.135
6	N	-0.179
7	N	-0.179
8	N	-0.179

<r²>	201.990
(<r²>)^1/2	14.212

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

using model chemistry: B2PLYP/6-311G**

States and conformations

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