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	hartrees
Energy at 0K	-315.221101
Energy at 298.15K
HF Energy	-315.221101
Nuclear repulsion energy	213.326177

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	3266	2939	5.46	93.52	0.13	0.24
2	A₁	2562	2305	0.14	115.43	0.04	0.07
3	A₁	946	851	21.26	11.18	0.16	0.28
4	A₁	628	565	0.26	5.24	0.00	0.00
5	A₁	201	181	22.78	3.85	0.70	0.83
6	A₂	440	396	0.00	0.00	0.75	0.86
7	E	2562	2306	1.68	22.83	0.75	0.86
7	E	2562	2306	1.68	22.83	0.75	0.86
8	E	1452	1306	2.40	4.22	0.75	0.86
8	E	1452	1306	2.40	4.22	0.75	0.86
9	E	1130	1017	57.70	6.21	0.75	0.86
9	E	1130	1017	57.70	6.21	0.75	0.86
10	E	657	591	0.02	5.63	0.75	0.86
10	E	657	591	0.02	5.63	0.75	0.86
11	E	438	395	0.00	7.44	0.75	0.86
11	E	438	395	0.00	7.44	0.75	0.86
12	E	159	143	7.35	7.16	0.75	0.86
12	E	159	143	7.35	7.16	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.506
H2	0.000	0.000	1.590
C3	0.000	1.406	0.057
C4	1.218	-0.703	0.057
C5	-1.218	-0.703	0.057
N6	0.000	2.507	-0.269
N7	2.171	-1.253	-0.269
N8	-2.171	-1.253	-0.269

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0833	1.4761	1.4761	1.4761	2.6241	2.6241	2.6241
H2	1.0833		2.0801	2.0801	2.0801	3.1207	3.1207	3.1207
C3	1.4761	2.0801		2.4352	2.4352	1.1481	3.4485	3.4485
C4	1.4761	2.0801	2.4352		2.4352	3.4485	1.1481	3.4485
C5	1.4761	2.0801	2.4352	2.4352		3.4485	3.4485	1.1481
N6	2.6241	3.1207	1.1481	3.4485	3.4485		4.3422	4.3422
N7	2.6241	3.1207	3.4485	1.1481	3.4485	4.3422		4.3422
N8	2.6241	3.1207	3.4485	3.4485	1.1481	4.3422	4.3422

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.730	C1	C4	N7	178.730
C1	C5	N8	178.730	H2	C1	C3	107.735
H2	C1	C4	107.735	H2	C1	C5	107.735
C3	C1	C4	111.150	C3	C1	C5	111.150
C4	C1	C5	111.150

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

using model chemistry: HF/LANL2DZ

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	-0.046
2	H	0.321
3	C	-0.111
4	C	-0.111
5	C	-0.111
6	N	0.019
7	N	0.019
8	N	0.019

<r²>	202.571
(<r²>)^1/2	14.233

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

using model chemistry: HF/LANL2DZ

States and conformations

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