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	hartrees
Energy at 0K	-317.278128
Energy at 298.15K
HF Energy	-317.278128
Nuclear repulsion energy	212.830760

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	3024	3024	8.78	88.13	0.13	0.24
2	A₁	2358	2358	0.10	121.55	0.06	0.12
3	A₁	836	836	7.29	6.96	0.12	0.21
4	A₁	570	570	0.11	3.76	0.00	0.00
5	A₁	165	165	20.34	2.96	0.71	0.83
6	A₂	360	360	0.00	0.00	0.75	0.86
7	E	2352	2352	1.31	34.12	0.75	0.86
7	E	2352	2352	1.31	34.13	0.75	0.86
8	E	1280	1280	2.88	3.23	0.75	0.86
8	E	1280	1280	2.88	3.23	0.75	0.86
9	E	1019	1019	19.77	1.98	0.75	0.86
9	E	1019	1019	19.77	1.98	0.75	0.86
10	E	575	575	0.02	2.66	0.75	0.86
10	E	575	575	0.02	2.66	0.75	0.86
11	E	356	356	0.08	3.83	0.75	0.86
11	E	356	356	0.08	3.83	0.75	0.86
12	E	131	131	6.58	5.40	0.75	0.86
12	E	131	131	6.58	5.40	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.507
H2	0.000	0.000	1.606
C3	0.000	1.405	0.059
C4	1.217	-0.702	0.059
C5	-1.217	-0.702	0.059
N6	0.000	2.511	-0.272
N7	2.175	-1.256	-0.272
N8	-2.175	-1.256	-0.272

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0989	1.4748	1.4748	1.4748	2.6296	2.6296	2.6296
H2	1.0989		2.0901	2.0901	2.0901	3.1360	3.1360	3.1360
C3	1.4748	2.0901		2.4333	2.4333	1.1549	3.4523	3.4523
C4	1.4748	2.0901	2.4333		2.4333	3.4523	1.1549	3.4523
C5	1.4748	2.0901	2.4333	2.4333		3.4523	3.4523	1.1549
N6	2.6296	3.1360	1.1549	3.4523	3.4523		4.3499	4.3499
N7	2.6296	3.1360	3.4523	1.1549	3.4523	4.3499		4.3499
N8	2.6296	3.1360	3.4523	3.4523	1.1549	4.3499	4.3499

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.919	C1	C4	N7	178.919
C1	C5	N8	178.919	H2	C1	C3	107.714
H2	C1	C4	107.714	H2	C1	C5	107.714
C3	C1	C4	111.170	C3	C1	C5	111.170
C4	C1	C5	111.170

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

using model chemistry: TPSSh/6-311G**

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	-0.115
2	H	0.246
3	C	0.196
4	C	0.196
5	C	0.196
6	N	-0.240
7	N	-0.240
8	N	-0.240

<r²>	201.496
(<r²>)^1/2	14.195

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

using model chemistry: TPSSh/6-311G**

States and conformations

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