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	hartrees
Energy at 0K	-51.352336
Energy at 298.15K
HF Energy	-51.352336
Nuclear repulsion energy	102.111416

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	3224	2942	5.18	80.86	0.14	0.24
2	A₁	2518	2298	0.06	129.69	0.03	0.07
3	A₁	932	850	18.00	11.05	0.17	0.29
4	A₁	614	561	0.48	5.42	0.00	0.00
5	A₁	194	177	23.57	3.65	0.70	0.83
6	A₂	418	381	0.00	0.00	0.75	0.86
7	E	2520	2299	0.82	22.67	0.75	0.86
7	E	2520	2299	0.82	22.67	0.75	0.86
8	E	1443	1317	3.47	4.56	0.75	0.86
8	E	1443	1317	3.47	4.56	0.75	0.86
9	E	1114	1017	58.38	5.24	0.75	0.86
9	E	1114	1017	58.38	5.24	0.75	0.86
10	E	640	584	0.06	5.13	0.75	0.86
10	E	640	584	0.06	5.13	0.75	0.86
11	E	415	379	0.03	6.45	0.75	0.86
11	E	415	379	0.03	6.45	0.75	0.86
12	E	153	139	7.79	6.59	0.75	0.86
12	E	153	139	7.79	6.59	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.511
H2	0.000	0.000	1.596
C3	0.000	1.413	0.057
C4	1.224	-0.706	0.057
C5	-1.224	-0.706	0.057
N6	0.000	2.516	-0.270
N7	2.179	-1.258	-0.270
N8	-2.179	-1.258	-0.270

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0851	1.4841	1.4841	1.4841	2.6346	2.6346	2.6346
H2	1.0851		2.0894	2.0894	2.0894	3.1327	3.1327	3.1327
C3	1.4841	2.0894		2.4471	2.4471	1.1507	3.4624	3.4624
C4	1.4841	2.0894	2.4471		2.4471	3.4624	1.1507	3.4624
C5	1.4841	2.0894	2.4471	2.4471		3.4624	3.4624	1.1507
N6	2.6346	3.1327	1.1507	3.4624	3.4624		4.3579	4.3579
N7	2.6346	3.1327	3.4624	1.1507	3.4624	4.3579		4.3579
N8	2.6346	3.1327	3.4624	3.4624	1.1507	4.3579	4.3579

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.684	C1	C4	N7	178.684
C1	C5	N8	178.684	H2	C1	C3	107.826
H2	C1	C4	107.826	H2	C1	C5	107.826
C3	C1	C4	111.065	C3	C1	C5	111.065
C4	C1	C5	111.065

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

using model chemistry: HF/CEP-121G

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	0.180
2	H	0.274
3	C	-0.387
4	C	-0.387
5	C	-0.387
6	N	0.235
7	N	0.235
8	N	0.235

	x	y	z	Total
	0.000	0.000	3.098	3.098
CHELPG
AIM
ESP

<r²>	152.893
(<r²>)^1/2	12.365

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

using model chemistry: HF/CEP-121G

States and conformations

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