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	hartrees
Energy at 0K	-317.243646
Energy at 298.15K
HF Energy	-317.243646
Nuclear repulsion energy	211.854468

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	3029	2930	9.27	90.00	0.10	0.18
2	A₁	2346	2270	0.22	173.88	0.04	0.08
3	A₁	829	802	6.42	8.38	0.06	0.12
4	A₁	564	545	0.17	5.80	0.00	0.00
5	A₁	161	156	22.13	2.03	0.67	0.80
6	A₂	344	333	0.00	0.00	0.75	0.86
7	E	2340	2264	1.22	31.24	0.75	0.86
7	E	2340	2264	1.22	31.26	0.75	0.86
8	E	1258	1217	4.37	2.77	0.75	0.86
8	E	1258	1217	4.37	2.77	0.75	0.86
9	E	1017	984	18.40	1.33	0.75	0.86
9	E	1017	984	18.40	1.33	0.75	0.86
10	E	563	544	0.02	1.28	0.75	0.86
10	E	563	544	0.02	1.28	0.75	0.86
11	E	343	332	0.15	2.01	0.75	0.86
11	E	343	332	0.15	2.02	0.75	0.86
12	E	127	123	6.83	3.99	0.75	0.86
12	E	127	123	6.83	3.98	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.508
H2	0.000	0.000	1.612
C3	0.000	1.409	0.058
C4	1.220	-0.705	0.058
C5	-1.220	-0.705	0.058
N6	0.000	2.524	-0.272
N7	2.186	-1.262	-0.272
N8	-2.186	-1.262	-0.272

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.1037	1.4793	1.4793	1.4793	2.6416	2.6416	2.6416
H2	1.1037		2.0975	2.0975	2.0975	3.1492	3.1492	3.1492
C3	1.4793	2.0975		2.4409	2.4409	1.1624	3.4671	3.4671
C4	1.4793	2.0975	2.4409		2.4409	3.4671	1.1624	3.4671
C5	1.4793	2.0975	2.4409	2.4409		3.4671	3.4671	1.1624
N6	2.6416	3.1492	1.1624	3.4671	3.4671		4.3713	4.3713
N7	2.6416	3.1492	3.4671	1.1624	3.4671	4.3713		4.3713
N8	2.6416	3.1492	3.4671	3.4671	1.1624	4.3713	4.3713

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.801	C1	C4	N7	178.801
C1	C5	N8	178.801	H2	C1	C3	107.703
H2	C1	C4	107.703	H2	C1	C5	107.703
C3	C1	C4	111.180	C3	C1	C5	111.180
C4	C1	C5	111.180

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

using model chemistry: TPSSh/aug-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	1.253
2	H	0.086
3	C	-0.207
4	C	-0.207
5	C	-0.207
6	N	-0.239
7	N	-0.239
8	N	-0.239

<r²>	203.386
(<r²>)^1/2	14.261

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

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

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