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	hartrees
Energy at 0K	-315.073241
Energy at 298.15K
HF Energy	-315.073241
Nuclear repulsion energy	213.293258

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	3059	2937	15.76	82.69	0.18	0.31
2	A₁	2398	2303	0.27	66.01	0.06	0.12
3	A₁	878	844	8.61	7.55	0.18	0.30
4	A₁	610	586	0.08	3.41	0.01	0.02
5	A₁	196	188	14.57	2.89	0.71	0.83
6	A₂	456	438	0.00	0.00	0.75	0.86
7	E	2392	2297	1.57	24.30	0.75	0.86
7	E	2392	2297	1.57	24.30	0.75	0.86
8	E	1330	1278	0.25	5.01	0.75	0.86
8	E	1330	1278	0.25	5.01	0.75	0.86
9	E	1050	1008	22.42	3.15	0.75	0.86
9	E	1050	1008	22.42	3.15	0.75	0.86
10	E	646	620	0.07	3.43	0.75	0.86
10	E	646	620	0.07	3.43	0.75	0.86
11	E	455	437	0.04	3.82	0.75	0.86
11	E	455	437	0.04	3.82	0.75	0.86
12	E	159	152	5.00	4.87	0.75	0.86
12	E	159	152	5.00	4.87	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.537
H2	0.000	0.000	1.640
C3	0.000	1.391	0.070
C4	1.204	-0.695	0.070
C5	-1.204	-0.695	0.070
N6	0.000	2.495	-0.291
N7	2.160	-1.247	-0.291
N8	-2.160	-1.247	-0.291

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.1038	1.4670	1.4670	1.4670	2.6284	2.6284	2.6284
H2	1.1038		2.0978	2.0978	2.0978	3.1550	3.1550	3.1550
C3	1.4670	2.0978		2.4090	2.4090	1.1614	3.4289	3.4289
C4	1.4670	2.0978	2.4090		2.4090	3.4289	1.1614	3.4289
C5	1.4670	2.0978	2.4090	2.4090		3.4289	3.4289	1.1614
N6	2.6284	3.1550	1.1614	3.4289	3.4289		4.3208	4.3208
N7	2.6284	3.1550	3.4289	1.1614	3.4289	4.3208		4.3208
N8	2.6284	3.1550	3.4289	3.4289	1.1614	4.3208	4.3208

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	179.565	C1	C4	N7	179.565
C1	C5	N8	179.565	H2	C1	C3	108.549
H2	C1	C4	108.549	H2	C1	C5	108.549
C3	C1	C4	110.378	C3	C1	C5	110.378
C4	C1	C5	110.378

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

using model chemistry: PBE1PBE/3-21G

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	-0.556
2	H	0.391
3	C	0.484
4	C	0.484
5	C	0.484
6	N	-0.429
7	N	-0.429
8	N	-0.429

<r²>	199.441
(<r²>)^1/2	14.122

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

using model chemistry: PBE1PBE/3-21G

States and conformations

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