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	hartrees
Energy at 0K	-317.318802
Energy at 298.15K
HF Energy	-317.318802
Nuclear repulsion energy	213.080979

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	10.77	87.50	0.11	0.20
2	A₁	2357	2357	0.17	149.87	0.05	0.09
3	A₁	836	836	5.99	6.76	0.09	0.17
4	A₁	569	569	0.31	4.73	0.00	0.00
5	A₁	165	165	22.48	2.43	0.70	0.82
6	A₂	357	357	0.00	0.00	0.75	0.86
7	E	2350	2350	1.23	33.30	0.75	0.86
7	E	2350	2350	1.23	33.31	0.75	0.86
8	E	1277	1277	3.38	2.74	0.75	0.86
8	E	1277	1277	3.38	2.74	0.75	0.86
9	E	1016	1016	18.03	1.44	0.75	0.86
9	E	1016	1016	18.03	1.44	0.75	0.86
10	E	573	573	0.00	1.82	0.75	0.86
10	E	573	573	0.00	1.82	0.75	0.86
11	E	354	354	0.17	2.63	0.75	0.86
11	E	354	354	0.17	2.63	0.75	0.86
12	E	130	130	6.99	4.52	0.75	0.86
12	E	130	130	6.99	4.52	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.503
H2	0.000	0.000	1.601
C3	0.000	1.405	0.057
C4	1.217	-0.702	0.057
C5	-1.217	-0.702	0.057
N6	0.000	2.510	-0.269
N7	2.174	-1.255	-0.269
N8	-2.174	-1.255	-0.269

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0980	1.4741	1.4741	1.4741	2.6259	2.6259	2.6259
H2	1.0980		2.0877	2.0877	2.0877	3.1299	3.1299	3.1299
C3	1.4741	2.0877		2.4334	2.4334	1.1519	3.4504	3.4504
C4	1.4741	2.0877	2.4334		2.4334	3.4504	1.1519	3.4504
C5	1.4741	2.0877	2.4334	2.4334		3.4504	3.4504	1.1519
N6	2.6259	3.1299	1.1519	3.4504	3.4504		4.3471	4.3471
N7	2.6259	3.1299	3.4504	1.1519	3.4504	4.3471		4.3471
N8	2.6259	3.1299	3.4504	3.4504	1.1519	4.3471	4.3471

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.806	C1	C4	N7	178.806
C1	C5	N8	178.806	H2	C1	C3	107.623
H2	C1	C4	107.623	H2	C1	C5	107.623
C3	C1	C4	111.254	C3	C1	C5	111.254
C4	C1	C5	111.254

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

using model chemistry: TPSSh/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	0.450
2	H	0.108
3	C	-0.266
4	C	-0.266
5	C	-0.266
6	N	0.080
7	N	0.080
8	N	0.080

	x	y	z	Total
	0.000	0.000	2.742	2.742
CHELPG
AIM
ESP

<r²>	201.429
(<r²>)^1/2	14.193

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

using model chemistry: TPSSh/Def2TZVPP

States and conformations

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