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	hartrees
Energy at 0K	-317.228656
Energy at 298.15K
HF Energy	-317.228656
Nuclear repulsion energy	212.140541

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	3027	2937	11.15	87.16	0.10	0.18
2	A₁	2373	2303	0.08	170.97	0.04	0.07
3	A₁	832	808	5.20	7.52	0.07	0.12
4	A₁	566	550	0.42	5.34	0.00	0.00
5	A₁	164	159	23.97	1.98	0.67	0.80
6	A₂	345	335	0.00	0.00	0.75	0.86
7	E	2367	2297	0.91	31.71	0.75	0.86
7	E	2367	2297	0.91	31.73	0.75	0.86
8	E	1266	1229	4.36	2.66	0.75	0.86
8	E	1266	1229	4.36	2.66	0.75	0.86
9	E	1023	993	18.90	1.17	0.75	0.86
9	E	1023	993	18.90	1.17	0.75	0.86
10	E	566	550	0.02	1.34	0.75	0.86
10	E	566	550	0.02	1.35	0.75	0.86
11	E	345	335	0.28	2.08	0.75	0.86
11	E	345	335	0.28	2.08	0.75	0.86
12	E	130	126	7.44	3.93	0.75	0.86
12	E	130	126	7.44	3.93	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.500
H2	0.000	0.000	1.605
C3	0.000	1.410	0.055
C4	1.221	-0.705	0.055
C5	-1.221	-0.705	0.055
N6	0.000	2.523	-0.267
N7	2.185	-1.261	-0.267
N8	-2.185	-1.261	-0.267

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.1042	1.4788	1.4789	1.4789	2.6367	2.6367	2.6367
H2	1.1042		2.0950	2.0950	2.0950	3.1410	3.1410	3.1410
C3	1.4788	2.0950		2.4427	2.4427	1.1581	3.4662	3.4662
C4	1.4789	2.0950	2.4427		2.4427	3.4662	1.1581	3.4662
C5	1.4789	2.0950	2.4427	2.4427		3.4662	3.4662	1.1581
N6	2.6367	3.1410	1.1581	3.4662	3.4662		4.3694	4.3694
N7	2.6367	3.1410	3.4662	1.1581	3.4662	4.3694		4.3694
N8	2.6367	3.1410	3.4662	3.4662	1.1581	4.3694	4.3694

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.644	C1	C4	N7	178.644
C1	C5	N8	178.644	H2	C1	C3	107.511
H2	C1	C4	107.511	H2	C1	C5	107.511
C3	C1	C4	111.358	C3	C1	C5	111.358
C4	C1	C5	111.358

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

using model chemistry: B3LYPultrafine/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	1.359
2	H	-0.067
3	C	-0.309
4	C	-0.309
5	C	-0.309
6	N	-0.122
7	N	-0.122
8	N	-0.122

<r²>	203.500
(<r²>)^1/2	14.265

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

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