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	hartrees
Energy at 0K	-317.084631
Energy at 298.15K
HF Energy	-317.084631
Nuclear repulsion energy	212.886084

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	3081	2934	16.77	90.75	0.13	0.23
2	A₁	2457	2340	0.04	141.88	0.04	0.08
3	A₁	855	814	7.22	6.98	0.10	0.17
4	A₁	579	552	0.29	3.83	0.00	0.01
5	A₁	168	160	22.27	2.87	0.67	0.80
6	A₂	362	344	0.00	0.00	0.75	0.86
7	E	2453	2336	0.22	30.25	0.75	0.86
7	E	2453	2336	0.22	30.26	0.75	0.86
8	E	1298	1236	3.33	3.27	0.75	0.86
8	E	1298	1236	3.36	3.26	0.75	0.86
9	E	1052	1001	22.88	1.69	0.75	0.86
9	E	1052	1001	22.81	1.68	0.75	0.86
10	E	583	555	0.00	2.71	0.75	0.86
10	E	583	555	0.00	2.71	0.75	0.86
11	E	364	347	0.12	3.78	0.75	0.86
11	E	364	347	0.13	3.79	0.75	0.86
12	E	132	126	7.04	5.42	0.75	0.86
12	E	132	126	7.03	5.42	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.512
H2	0.000	0.000	1.610
C3	0.000	1.405	0.058
C4	1.217	-0.703	0.058
C5	-1.217	-0.703	0.058
N6	0.000	2.510	-0.273
N7	2.173	-1.255	-0.273
N8	-2.173	-1.255	-0.273

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0985	1.4767	1.4767	1.4767	2.6295	2.6295	2.6295
H2	1.0985		2.0937	2.0937	2.0937	3.1378	3.1378	3.1378
C3	1.4767	2.0937		2.4340	2.4340	1.1530	3.4510	3.4510
C4	1.4767	2.0937	2.4340		2.4340	3.4510	1.1530	3.4510
C5	1.4767	2.0937	2.4340	2.4340		3.4510	3.4510	1.1530
N6	2.6295	3.1378	1.1530	3.4510	3.4510		4.3468	4.3468
N7	2.6295	3.1378	3.4510	1.1530	3.4510	4.3468		4.3468
N8	2.6295	3.1378	3.4510	3.4510	1.1530	4.3468	4.3468

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.819	C1	C4	N7	178.819
C1	C5	N8	178.819	H2	C1	C3	107.887
H2	C1	C4	107.887	H2	C1	C5	107.887
C3	C1	C4	111.008	C3	C1	C5	111.008
C4	C1	C5	111.008

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

using model chemistry: M06-2X/6-31+G**

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	0.277
2	H	0.300
3	C	0.166
4	C	0.166
5	C	0.166
6	N	-0.358
7	N	-0.358
8	N	-0.358

	x	y	z	Total
	0.000	0.000	2.834	2.834
CHELPG
AIM
ESP

	x	y	z
x	8.731	0.000	0.000
y	0.000	8.730	-0.000
z	0.000	-0.000	5.453

<r²>	201.824
(<r²>)^1/2	14.206

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

using model chemistry: M06-2X/6-31+G**

States and conformations

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