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	hartrees
Energy at 0K	-317.313450
Energy at 298.15K
HF Energy	-317.313450
Nuclear repulsion energy	213.445039

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	3017	3017	11.40	85.72	0.11	0.20
2	A₁	2385	2385	0.06	146.74	0.05	0.09
3	A₁	842	842	4.90	6.07	0.09	0.17
4	A₁	574	574	0.61	4.45	0.00	0.00
5	A₁	170	170	24.33	2.36	0.70	0.82
6	A₂	361	361	0.00	0.00	0.75	0.86
7	E	2378	2378	0.76	32.76	0.75	0.86
7	E	2378	2378	0.76	32.76	0.75	0.86
8	E	1292	1292	3.33	2.68	0.75	0.86
8	E	1292	1292	3.33	2.68	0.75	0.86
9	E	1024	1024	18.84	1.22	0.75	0.86
9	E	1024	1024	18.84	1.21	0.75	0.86
10	E	580	580	0.06	1.90	0.75	0.86
10	E	580	580	0.06	1.91	0.75	0.86
11	E	359	359	0.31	2.68	0.75	0.86
11	E	359	359	0.31	2.67	0.75	0.86
12	E	134	134	7.56	4.43	0.75	0.86
12	E	134	134	7.56	4.42	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.497
H2	0.000	0.000	1.593
C3	0.000	1.406	0.055
C4	1.217	-0.703	0.055
C5	-1.217	-0.703	0.055
N6	0.000	2.507	-0.265
N7	2.171	-1.254	-0.265
N8	-2.171	-1.254	-0.265

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0970	1.4732	1.4732	1.4732	2.6204	2.6204	2.6204
H2	1.0970		2.0838	2.0838	2.0838	3.1209	3.1209	3.1209
C3	1.4732	2.0838		2.4344	2.4344	1.1473	3.4480	3.4480
C4	1.4732	2.0838	2.4344		2.4344	3.4480	1.1473	3.4480
C5	1.4732	2.0838	2.4344	2.4344		3.4480	3.4480	1.1473
N6	2.6204	3.1209	1.1473	3.4480	3.4480		4.3428	4.3428
N7	2.6204	3.1209	3.4480	1.1473	3.4480	4.3428		4.3428
N8	2.6204	3.1209	3.4480	3.4480	1.1473	4.3428	4.3428

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.757	C1	C4	N7	178.757
C1	C5	N8	178.757	H2	C1	C3	107.437
H2	C1	C4	107.437	H2	C1	C5	107.437
C3	C1	C4	111.427	C3	C1	C5	111.427
C4	C1	C5	111.427

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

using model chemistry: B3LYPultrafine/Def2TZVPP

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	0.322
2	H	0.155
3	C	-0.231
4	C	-0.231
5	C	-0.231
6	N	0.072
7	N	0.072
8	N	0.072

	x	y	z	Total
	0.000	0.000	2.758	2.758
CHELPG
AIM
ESP

<r²>	201.392
(<r²>)^1/2	14.191

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

using model chemistry: B3LYPultrafine/Def2TZVPP

States and conformations

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