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	hartrees
Energy at 0K	-316.863173
Energy at 298.15K
HF Energy	-316.863173
Nuclear repulsion energy	213.504951

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	3047	2918	11.66	81.75	0.14	0.25
2	A₁	2417	2314	0.01	116.63	0.06	0.11
3	A₁	849	813	3.42	6.28	0.09	0.17
4	A₁	582	558	0.82	3.37	0.00	0.00
5	A₁	171	164	23.30	2.29	0.70	0.82
6	A₂	372	356	0.00	0.00	0.75	0.86
7	E	2411	2309	0.45	32.50	0.75	0.86
7	E	2411	2309	0.45	32.51	0.75	0.86
8	E	1279	1225	2.92	3.19	0.75	0.86
8	E	1279	1225	2.92	3.19	0.75	0.86
9	E	1044	1000	15.57	1.64	0.75	0.86
9	E	1044	1000	15.57	1.64	0.75	0.86
10	E	585	560	0.06	2.03	0.75	0.86
10	E	585	560	0.06	2.03	0.75	0.86
11	E	373	357	0.38	2.85	0.75	0.86
11	E	373	357	0.38	2.85	0.75	0.86
12	E	134	128	7.40	4.23	0.75	0.86
12	E	134	128	7.40	4.23	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.501
H2	0.000	0.000	1.602
C3	0.000	1.400	0.057
C4	1.212	-0.700	0.057
C5	-1.212	-0.700	0.057
N6	0.000	2.505	-0.268
N7	2.169	-1.252	-0.268
N8	-2.169	-1.252	-0.268

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.1005	1.4688	1.4688	1.4688	2.6203	2.6203	2.6203
H2	1.1005		2.0849	2.0849	2.0849	3.1257	3.1257	3.1257
C3	1.4688	2.0849		2.4248	2.4248	1.1516	3.4419	3.4419
C4	1.4688	2.0849	2.4248		2.4248	3.4419	1.1516	3.4419
C5	1.4688	2.0849	2.4248	2.4248		3.4419	3.4419	1.1516
N6	2.6203	3.1257	1.1516	3.4419	3.4419		4.3386	4.3386
N7	2.6203	3.1257	3.4419	1.1516	3.4419	4.3386		4.3386
N8	2.6203	3.1257	3.4419	3.4419	1.1516	4.3386	4.3386

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.764	C1	C4	N7	178.764
C1	C5	N8	178.764	H2	C1	C3	107.613
H2	C1	C4	107.613	H2	C1	C5	107.613
C3	C1	C4	111.264	C3	C1	C5	111.264
C4	C1	C5	111.264

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

using model chemistry: HSEh1PBE/6-31G(2df,p)

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	-0.448
2	H	0.262
3	C	0.348
4	C	0.348
5	C	0.348
6	N	-0.286
7	N	-0.286
8	N	-0.286

<r²>	200.079
(<r²>)^1/2	14.145

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

using model chemistry: HSEh1PBE/6-31G(2df,p)

States and conformations

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