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	hartrees
Energy at 0K	-317.107901
Energy at 298.15K
HF Energy	-317.107901
Nuclear repulsion energy	212.688985

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	3066	2935	12.92	80.45	0.09	0.17
2	A₁	2411	2308	0.07	155.03	0.04	0.07
3	A₁	842	806	5.31	7.77	0.07	0.12
4	A₁	574	550	0.49	5.19	0.00	0.00
5	A₁	166	159	24.86	1.97	0.66	0.79
6	A₂	350	335	0.00	0.00	0.75	0.86
7	E	2407	2304	0.64	29.27	0.75	0.86
7	E	2407	2304	0.64	29.33	0.75	0.86
8	E	1280	1225	4.53	2.43	0.75	0.86
8	E	1279	1225	4.57	2.42	0.75	0.86
9	E	1042	998	19.20	1.18	0.75	0.86
9	E	1042	998	19.18	1.15	0.75	0.86
10	E	576	551	0.06	1.59	0.75	0.86
10	E	576	551	0.06	1.58	0.75	0.86
11	E	351	336	0.36	2.06	0.75	0.86
11	E	351	336	0.37	2.06	0.75	0.86
12	E	131	126	7.80	3.82	0.75	0.86
12	E	131	126	7.80	3.83	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.505
H2	0.000	0.000	1.608
C3	0.000	1.406	0.057
C4	1.218	-0.703	0.057
C5	-1.218	-0.703	0.057
N6	0.000	2.514	-0.270
N7	2.177	-1.257	-0.270
N8	-2.177	-1.257	-0.270

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.1024	1.4762	1.4762	1.4762	2.6308	2.6308	2.6308
H2	1.1024		2.0935	2.0935	2.0935	3.1376	3.1376	3.1376
C3	1.4762	2.0935		2.4360	2.4360	1.1548	3.4556	3.4556
C4	1.4762	2.0935	2.4360		2.4360	3.4556	1.1548	3.4556
C5	1.4762	2.0935	2.4360	2.4360		3.4556	3.4556	1.1548
N6	2.6308	3.1376	1.1548	3.4556	3.4556		4.3545	4.3545
N7	2.6308	3.1376	3.4556	1.1548	3.4556	4.3545		4.3545
N8	2.6308	3.1376	3.4556	3.4556	1.1548	4.3545	4.3545

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.736	C1	C4	N7	178.736
C1	C5	N8	178.736	H2	C1	C3	107.684
H2	C1	C4	107.684	H2	C1	C5	107.684
C3	C1	C4	111.198	C3	C1	C5	111.198
C4	C1	C5	111.198

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

using model chemistry: wB97X-D/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	1.104
2	H	0.089
3	C	-0.239
4	C	-0.239
5	C	-0.239
6	N	-0.159
7	N	-0.159
8	N	-0.159

<r²>	202.252
(<r²>)^1/2	14.222

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

using model chemistry: wB97X-D/aug-cc-pVDZ

States and conformations

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