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	hartrees
Energy at 0K	-317.234059
Energy at 298.15K
HF Energy	-317.234059
Nuclear repulsion energy	211.573069

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	2930	2922	8.94	96.15	0.11	0.20
2	A₁	2288	2283	0.15	156.09	0.05	0.09
3	A₁	812	810	6.35	5.87	0.12	0.22
4	A₁	553	552	0.13	4.38	0.00	0.00
5	A₁	163	162	20.21	3.04	0.72	0.84
6	A₂	343	343	0.00	0.00	0.75	0.86
7	E	2279	2273	1.95	35.31	0.75	0.86
7	E	2279	2273	1.95	35.31	0.75	0.86
8	E	1252	1249	2.18	3.72	0.75	0.86
8	E	1252	1249	2.18	3.72	0.75	0.86
9	E	979	976	18.97	1.44	0.75	0.86
9	E	979	976	18.97	1.44	0.75	0.86
10	E	557	555	0.04	2.33	0.75	0.86
10	E	557	555	0.04	2.33	0.75	0.86
11	E	342	341	0.06	3.65	0.75	0.86
11	E	342	341	0.06	3.65	0.75	0.86
12	E	129	129	6.45	5.67	0.75	0.86
12	E	129	129	6.45	5.67	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.500
H2	0.000	0.000	1.605
C3	0.000	1.415	0.057
C4	1.225	-0.707	0.057
C5	-1.225	-0.707	0.057
N6	0.000	2.530	-0.268
N7	2.191	-1.265	-0.268
N8	-2.191	-1.265	-0.268

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.1055	1.4826	1.4826	1.4826	2.6435	2.6435	2.6435
H2	1.1055		2.0976	2.0976	2.0976	3.1476	3.1476	3.1476
C3	1.4826	2.0976		2.4506	2.4506	1.1611	3.4765	3.4765
C4	1.4826	2.0976	2.4506		2.4506	3.4765	1.1611	3.4765
C5	1.4826	2.0976	2.4506	2.4506		3.4765	3.4765	1.1611
N6	2.6435	3.1476	1.1611	3.4765	3.4765		4.3816	4.3816
N7	2.6435	3.1476	3.4765	1.1611	3.4765	4.3816		4.3816
N8	2.6435	3.1476	3.4765	3.4765	1.1611	4.3816	4.3816

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.843	C1	C4	N7	178.843
C1	C5	N8	178.843	H2	C1	C3	107.384
H2	C1	C4	107.384	H2	C1	C5	107.384
C3	C1	C4	111.475	C3	C1	C5	111.475
C4	C1	C5	111.475

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

using model chemistry: BLYP/TZVP

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	-0.106
2	H	0.245
3	C	0.001
4	C	0.001
5	C	0.001
6	N	-0.048
7	N	-0.048
8	N	-0.048

<r²>	204.465
(<r²>)^1/2	14.299

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

using model chemistry: BLYP/TZVP

States and conformations

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