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	hartrees
Energy at 0K	-317.088994
Energy at 298.15K
HF Energy	-317.088994
Nuclear repulsion energy	212.550038

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	2963	2922	7.34	90.03	0.11	0.20
2	A₁	2306	2273	0.17	150.33	0.05	0.10
3	A₁	818	807	5.11	6.39	0.08	0.15
4	A₁	558	551	0.21	4.85	0.00	0.00
5	A₁	158	156	20.82	2.42	0.70	0.83
6	A₂	341	337	0.00	0.00	0.75	0.86
7	E	2297	2265	1.66	35.92	0.75	0.86
7	E	2297	2265	1.66	35.91	0.75	0.86
8	E	1249	1232	2.59	2.82	0.75	0.86
8	E	1249	1232	2.59	2.82	0.75	0.86
9	E	992	979	15.06	1.30	0.75	0.86
9	E	992	979	15.06	1.30	0.75	0.86
10	E	560	552	0.02	1.53	0.75	0.86
10	E	560	552	0.02	1.53	0.75	0.86
11	E	339	335	0.12	2.49	0.75	0.86
11	E	339	335	0.12	2.48	0.75	0.86
12	E	126	124	6.49	4.47	0.75	0.86
12	E	126	124	6.49	4.46	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.505
H2	0.000	0.000	1.607
C3	0.000	1.406	0.059
C4	1.218	-0.703	0.059
C5	-1.218	-0.703	0.059
N6	0.000	2.515	-0.271
N7	2.178	-1.258	-0.271
N8	-2.178	-1.258	-0.271

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.1014	1.4755	1.4755	1.4755	2.6325	2.6325	2.6325
H2	1.1014		2.0913	2.0913	2.0913	3.1390	3.1390	3.1390
C3	1.4755	2.0913		2.4360	2.4360	1.1571	3.4572	3.4572
C4	1.4755	2.0913	2.4360		2.4360	3.4572	1.1571	3.4572
C5	1.4755	2.0913	2.4360	2.4360		3.4572	3.4572	1.1571
N6	2.6325	3.1390	1.1571	3.4572	3.4572		4.3569	4.3569
N7	2.6325	3.1390	3.4572	1.1571	3.4572	4.3569		4.3569
N8	2.6325	3.1390	3.4572	3.4572	1.1571	4.3569	4.3569

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.963	C1	C4	N7	178.963
C1	C5	N8	178.963	H2	C1	C3	107.608
H2	C1	C4	107.608	H2	C1	C5	107.608
C3	C1	C4	111.268	C3	C1	C5	111.268
C4	C1	C5	111.268

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

using model chemistry: B97D3/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	0.035
2	H	0.170
3	C	-0.064
4	C	-0.064
5	C	-0.064
6	N	-0.005
7	N	-0.005
8	N	-0.005

<r²>	201.992
(<r²>)^1/2	14.212

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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