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	hartrees
Energy at 0K	-317.302610
Energy at 298.15K
HF Energy	-317.302610
Nuclear repulsion energy	213.480657

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	3016	2915	10.83	83.13	0.11	0.20
2	A₁	2385	2306	0.04	135.98	0.05	0.10
3	A₁	841	813	4.99	5.71	0.09	0.16
4	A₁	573	554	0.50	4.20	0.00	0.00
5	A₁	168	163	23.41	2.26	0.70	0.82
6	A₂	358	346	0.00	0.00	0.75	0.86
7	E	2378	2298	0.76	32.57	0.75	0.86
7	E	2378	2298	0.76	32.57	0.75	0.86
8	E	1289	1247	2.96	2.54	0.75	0.86
8	E	1289	1247	2.96	2.54	0.75	0.86
9	E	1023	988	18.35	1.18	0.75	0.86
9	E	1023	988	18.35	1.18	0.75	0.86
10	E	578	559	0.03	1.80	0.75	0.86
10	E	578	559	0.03	1.80	0.75	0.86
11	E	356	344	0.26	2.62	0.75	0.86
11	E	356	344	0.26	2.61	0.75	0.86
12	E	133	129	7.33	4.24	0.75	0.86
12	E	133	129	7.33	4.24	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.497
H2	0.000	0.000	1.594
C3	0.000	1.405	0.055
C4	1.217	-0.702	0.055
C5	-1.217	-0.702	0.055
N6	0.000	2.507	-0.265
N7	2.171	-1.253	-0.265
N8	-2.171	-1.253	-0.265

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0967	1.4727	1.4727	1.4727	2.6200	2.6200	2.6200
H2	1.0967		2.0835	2.0835	2.0835	3.1209	3.1209	3.1209
C3	1.4727	2.0835		2.4332	2.4332	1.1475	3.4469	3.4469
C4	1.4727	2.0835	2.4332		2.4332	3.4469	1.1475	3.4469
C5	1.4727	2.0835	2.4332	2.4332		3.4469	3.4469	1.1475
N6	2.6200	3.1209	1.1475	3.4469	3.4469		4.3417	4.3417
N7	2.6200	3.1209	3.4469	1.1475	3.4469	4.3417		4.3417
N8	2.6200	3.1209	3.4469	3.4469	1.1475	4.3417	4.3417

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.752	C1	C4	N7	178.752
C1	C5	N8	178.752	H2	C1	C3	107.462
H2	C1	C4	107.462	H2	C1	C5	107.462
C3	C1	C4	111.403	C3	C1	C5	111.403
C4	C1	C5	111.403

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

using model chemistry: B3LYPultrafine/cc-pVTZ

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	0.001
2	H	0.199
3	C	-0.063
4	C	-0.063
5	C	-0.063
6	N	-0.004
7	N	-0.004
8	N	-0.004

<r²>	201.121
(<r²>)^1/2	14.182

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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