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	hartrees
Energy at 0K	-316.926402
Energy at 298.15K
HF Energy	-316.593849
Nuclear repulsion energy	211.413874

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	3068	2938	8.34	85.63	0.15	0.26
2	A₁	2302	2205	0.34	84.62	0.06	0.11
3	A₁	841	806	6.73	7.11	0.10	0.18
4	A₁	571	547	0.04	3.52	0.00	0.00
5	A₁	165	158	18.50	2.56	0.71	0.83
6	A₂	352	337	0.00	0.00	0.75	0.86
7	E	2301	2203	5.26	25.50	0.75	0.86
7	E	2301	2203	5.26	25.50	0.75	0.86
8	E	1285	1231	3.83	3.23	0.75	0.86
8	E	1285	1231	3.83	3.23	0.75	0.86
9	E	1035	991	18.20	2.22	0.75	0.86
9	E	1035	991	18.20	2.22	0.75	0.86
10	E	570	546	0.05	2.02	0.75	0.86
10	E	570	546	0.05	2.02	0.75	0.86
11	E	349	335	0.10	3.16	0.75	0.86
11	E	349	335	0.10	3.16	0.75	0.86
12	E	132	126	6.11	4.74	0.75	0.86
12	E	132	126	6.11	4.74	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.511
H2	0.000	0.000	1.615
C3	0.000	1.409	0.061
C4	1.220	-0.704	0.061
C5	-1.220	-0.704	0.061
N6	0.000	2.528	-0.275
N7	2.190	-1.264	-0.275
N8	-2.190	-1.264	-0.275

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.1047	1.4791	1.4791	1.4791	2.6475	2.6475	2.6475
H2	1.1047		2.0983	2.0983	2.0983	3.1568	3.1568	3.1568
C3	1.4791	2.0983		2.4404	2.4404	1.1685	3.4716	3.4716
C4	1.4791	2.0983	2.4404		2.4404	3.4716	1.1685	3.4716
C5	1.4791	2.0983	2.4404	2.4404		3.4716	3.4716	1.1685
N6	2.6475	3.1568	1.1685	3.4716	3.4716		4.3791	4.3791
N7	2.6475	3.1568	3.4716	1.1685	3.4716	4.3791		4.3791
N8	2.6475	3.1568	3.4716	3.4716	1.1685	4.3791	4.3791

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.960	C1	C4	N7	178.960
C1	C5	N8	178.960	H2	C1	C3	107.718
H2	C1	C4	107.718	H2	C1	C5	107.718
C3	C1	C4	111.166	C3	C1	C5	111.166
C4	C1	C5	111.166

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

using model chemistry: B2PLYP/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	-0.036
2	H	0.150
3	C	0.012
4	C	0.012
5	C	0.012
6	N	-0.050
7	N	-0.050
8	N	-0.050

<r²>	203.469
(<r²>)^1/2	14.264

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

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

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