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	hartrees
Energy at 0K	-317.298864
Energy at 298.15K
HF Energy	-317.298864
Nuclear repulsion energy	213.348980

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	3019	2915	12.11	89.32	0.11	0.20
2	A₁	2394	2311	0.04	143.85	0.04	0.09
3	A₁	843	814	6.04	5.61	0.13	0.23
4	A₁	575	555	0.39	3.61	0.00	0.00
5	A₁	170	164	22.65	2.93	0.72	0.84
6	A₂	361	349	0.00	0.00	0.75	0.86
7	E	2386	2303	0.76	32.48	0.75	0.86
7	E	2386	2303	0.76	32.48	0.75	0.86
8	E	1296	1251	2.55	3.21	0.75	0.86
8	E	1296	1251	2.55	3.22	0.75	0.86
9	E	1026	991	21.28	1.44	0.75	0.86
9	E	1026	991	21.28	1.44	0.75	0.86
10	E	582	561	0.01	2.84	0.75	0.86
10	E	582	561	0.01	2.85	0.75	0.86
11	E	360	348	0.17	3.82	0.75	0.86
11	E	360	348	0.17	3.82	0.75	0.86
12	E	135	130	7.25	5.47	0.75	0.86
12	E	135	130	7.25	5.47	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.497
H2	0.000	0.000	1.595
C3	0.000	1.405	0.056
C4	1.217	-0.703	0.056
C5	-1.217	-0.703	0.056
N6	0.000	2.508	-0.266
N7	2.172	-1.254	-0.266
N8	-2.172	-1.254	-0.266

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0980	1.4732	1.4732	1.4732	2.6216	2.6216	2.6216
H2	1.0980		2.0846	2.0846	2.0846	3.1230	3.1230	3.1230
C3	1.4732	2.0846		2.4342	2.4342	1.1486	3.4488	3.4488
C4	1.4732	2.0846	2.4342		2.4342	3.4488	1.1486	3.4488
C5	1.4732	2.0846	2.4342	2.4342		3.4488	3.4488	1.1486
N6	2.6216	3.1230	1.1486	3.4488	3.4488		4.3443	4.3443
N7	2.6216	3.1230	3.4488	1.1486	3.4488	4.3443		4.3443
N8	2.6216	3.1230	3.4488	3.4488	1.1486	4.3443	4.3443

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.790	C1	C4	N7	178.790
C1	C5	N8	178.790	H2	C1	C3	107.443
H2	C1	C4	107.443	H2	C1	C5	107.443
C3	C1	C4	111.421	C3	C1	C5	111.421
C4	C1	C5	111.421

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

using model chemistry: B3LYP/TZVP

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	-0.050
2	H	0.248
3	C	-0.012
4	C	-0.012
5	C	-0.012
6	N	-0.054
7	N	-0.054
8	N	-0.054

<r²>	201.567
(<r²>)^1/2	14.197

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

using model chemistry: B3LYP/TZVP

States and conformations

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