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	hartrees
Energy at 0K	-317.299296
Energy at 298.15K
HF Energy	-317.299296
Nuclear repulsion energy	213.492336

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	3009	2909	12.10	82.53	0.10	0.18
2	A₁	2383	2305	0.07	171.17	0.04	0.07
3	A₁	839	812	4.38	6.59	0.07	0.13
4	A₁	572	553	0.70	5.30	0.00	0.00
5	A₁	169	163	25.29	1.91	0.67	0.80
6	A₂	358	346	0.00	0.00	0.75	0.86
7	E	2376	2297	0.65	31.09	0.75	0.86
7	E	2376	2297	0.65	31.10	0.75	0.86
8	E	1288	1245	3.51	2.49	0.75	0.86
8	E	1288	1245	3.51	2.49	0.75	0.86
9	E	1022	988	18.31	1.02	0.75	0.86
9	E	1022	988	18.31	1.02	0.75	0.86
10	E	577	558	0.10	1.47	0.75	0.86
10	E	577	558	0.10	1.47	0.75	0.86
11	E	356	345	0.34	2.19	0.75	0.86
11	E	356	345	0.34	2.19	0.75	0.86
12	E	134	130	7.75	3.81	0.75	0.86
12	E	134	130	7.75	3.79	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.495
H2	0.000	0.000	1.592
C3	0.000	1.405	0.053
C4	1.217	-0.703	0.053
C5	-1.217	-0.703	0.053
N6	0.000	2.507	-0.263
N7	2.172	-1.254	-0.263
N8	-2.172	-1.254	-0.263

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0971	1.4729	1.4729	1.4729	2.6197	2.6197	2.6197
H2	1.0971		2.0839	2.0839	2.0839	3.1194	3.1194	3.1194
C3	1.4729	2.0839		2.4336	2.4336	1.1470	3.4474	3.4474
C4	1.4729	2.0839	2.4336		2.4336	3.4474	1.1470	3.4474
C5	1.4729	2.0839	2.4336	2.4336		3.4474	3.4474	1.1470
N6	2.6197	3.1194	1.1470	3.4474	3.4474		4.3430	4.3430
N7	2.6197	3.1194	3.4474	1.1470	3.4474	4.3430		4.3430
N8	2.6197	3.1194	3.4474	3.4474	1.1470	4.3430	4.3430

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.565	C1	C4	N7	178.564
C1	C5	N8	178.564	H2	C1	C3	107.459
H2	C1	C4	107.459	H2	C1	C5	107.459
C3	C1	C4	111.406	C3	C1	C5	111.406
C4	C1	C5	111.406

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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	0.218
2	H	0.233
3	C	0.829
4	C	0.829
5	C	0.829
6	N	-0.979
7	N	-0.979
8	N	-0.979

	x	y	z	Total
	0.000	0.000	2.750	2.750
CHELPG
AIM
ESP

<r²>	201.438
(<r²>)^1/2	14.193

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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