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	hartrees
Energy at 0K	-316.918256
Energy at 298.15K
HF Energy	-316.918256
Nuclear repulsion energy	213.915634

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	3042	2919	16.29	88.97	0.11	0.20
2	A₁	2422	2324	0.03	143.29	0.05	0.09
3	A₁	850	816	5.43	5.61	0.13	0.23
4	A₁	583	560	0.36	3.29	0.00	0.00
5	A₁	170	163	22.23	2.92	0.72	0.84
6	A₂	367	353	0.00	0.00	0.75	0.86
7	E	2416	2319	0.50	33.00	0.75	0.86
7	E	2416	2319	0.50	33.00	0.75	0.86
8	E	1291	1239	2.06	3.08	0.75	0.86
8	E	1291	1239	2.06	3.08	0.75	0.86
9	E	1047	1005	18.82	1.40	0.75	0.86
9	E	1047	1005	18.82	1.40	0.75	0.86
10	E	588	564	0.00	3.06	0.75	0.86
10	E	588	564	0.00	3.06	0.75	0.86
11	E	366	352	0.12	3.86	0.75	0.86
11	E	366	352	0.12	3.86	0.75	0.86
12	E	135	129	7.15	5.43	0.75	0.86
12	E	135	129	7.15	5.43	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.498
H2	0.000	0.000	1.597
C3	0.000	1.399	0.056
C4	1.212	-0.700	0.056
C5	-1.212	-0.700	0.056
N6	0.000	2.501	-0.266
N7	2.166	-1.250	-0.266
N8	-2.166	-1.250	-0.266

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0996	1.4672	1.4672	1.4672	2.6147	2.6147	2.6147
H2	1.0996		2.0815	2.0815	2.0815	3.1186	3.1186	3.1186
C3	1.4672	2.0815		2.4235	2.4235	1.1477	3.4371	3.4371
C4	1.4672	2.0815	2.4235		2.4235	3.4371	1.1477	3.4371
C5	1.4672	2.0815	2.4235	2.4235		3.4371	3.4371	1.1477
N6	2.6147	3.1186	1.1477	3.4371	3.4371		4.3313	4.3313
N7	2.6147	3.1186	3.4371	1.1477	3.4371	4.3313		4.3313
N8	2.6147	3.1186	3.4371	3.4371	1.1477	4.3313	4.3313

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.798	C1	C4	N7	178.798
C1	C5	N8	178.798	H2	C1	C3	107.514
H2	C1	C4	107.514	H2	C1	C5	107.514
C3	C1	C4	111.355	C3	C1	C5	111.355
C4	C1	C5	111.355

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

using model chemistry: PBE1PBE/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	0.052
2	H	0.242
3	C	-0.078
4	C	-0.078
5	C	-0.078
6	N	-0.020
7	N	-0.020
8	N	-0.020

<r²>	200.223
(<r²>)^1/2	14.150

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

using model chemistry: PBE1PBE/TZVP

States and conformations

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