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	hartrees
Energy at 0K	-316.870609
Energy at 298.15K
HF Energy	-316.870609
Nuclear repulsion energy	212.820356

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	3050	2934	12.51	87.87	0.14	0.24
2	A₁	2415	2323	0.00	110.72	0.06	0.12
3	A₁	848	815	5.13	6.55	0.10	0.18
4	A₁	582	560	0.15	3.24	0.00	0.00
5	A₁	168	162	19.36	2.59	0.71	0.83
6	A₂	365	351	0.00	0.00	0.75	0.86
7	E	2411	2319	0.26	32.68	0.75	0.86
7	E	2411	2319	0.26	32.68	0.75	0.86
8	E	1273	1225	3.63	3.14	0.75	0.86
8	E	1273	1225	3.63	3.14	0.75	0.86
9	E	1049	1009	17.27	1.77	0.75	0.86
9	E	1049	1009	17.27	1.77	0.75	0.86
10	E	582	559	0.01	2.31	0.75	0.86
10	E	582	559	0.01	2.31	0.75	0.86
11	E	364	350	0.10	3.33	0.75	0.86
11	E	364	350	0.10	3.33	0.75	0.86
12	E	133	128	6.32	4.74	0.75	0.86
12	E	133	128	6.32	4.74	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.502
H2	0.000	0.000	1.609
C3	0.000	1.403	0.058
C4	1.215	-0.701	0.058
C5	-1.215	-0.701	0.058
N6	0.000	2.513	-0.270
N7	2.176	-1.256	-0.270
N8	-2.176	-1.256	-0.270

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.1066	1.4713	1.4713	1.4713	2.6286	2.6286	2.6286
H2	1.1066		2.0909	2.0909	2.0909	3.1375	3.1375	3.1375
C3	1.4713	2.0909		2.4295	2.4295	1.1574	3.4514	3.4514
C4	1.4713	2.0909	2.4295		2.4295	3.4514	1.1574	3.4514
C5	1.4713	2.0909	2.4295	2.4295		3.4514	3.4514	1.1574
N6	2.6286	3.1375	1.1574	3.4514	3.4514		4.3518	4.3518
N7	2.6286	3.1375	3.4514	1.1574	3.4514	4.3518		4.3518
N8	2.6286	3.1375	3.4514	3.4514	1.1574	4.3518	4.3518

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.918	C1	C4	N7	178.918
C1	C5	N8	178.918	H2	C1	C3	107.568
H2	C1	C4	107.568	H2	C1	C5	107.568
C3	C1	C4	111.306	C3	C1	C5	111.306
C4	C1	C5	111.306

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

using model chemistry: HSEh1PBE/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	-0.083
2	H	0.168
3	C	0.051
4	C	0.051
5	C	0.051
6	N	-0.080
7	N	-0.080
8	N	-0.080

<r²>	201.118
(<r²>)^1/2	14.182

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

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

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