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	hartrees
Energy at 0K	-315.457459
Energy at 298.15K
HF Energy	-315.457459
Nuclear repulsion energy	212.179322

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	3039	2944	10.93	86.52	0.19	0.32
2	A₁	2334	2261	0.58	67.60	0.07	0.13
3	A₁	861	834	10.62	8.22	0.17	0.29
4	A₁	593	575	0.01	3.98	0.00	0.01
5	A₁	191	185	13.70	2.99	0.71	0.83
6	A₂	445	431	0.00	0.00	0.75	0.86
7	E	2326	2253	2.63	24.25	0.75	0.86
7	E	2326	2253	2.63	24.25	0.75	0.86
8	E	1317	1276	0.04	5.28	0.75	0.86
8	E	1317	1276	0.04	5.28	0.75	0.86
9	E	1011	979	22.94	3.49	0.75	0.86
9	E	1011	979	22.94	3.49	0.75	0.86
10	E	630	610	0.21	3.07	0.75	0.86
10	E	630	610	0.21	3.08	0.75	0.86
11	E	443	429	0.10	3.66	0.75	0.86
11	E	443	429	0.10	3.66	0.75	0.86
12	E	154	150	4.72	5.02	0.75	0.86
12	E	154	150	4.72	5.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.544
H2	0.000	0.000	1.647
C3	0.000	1.398	0.071
C4	1.210	-0.699	0.071
C5	-1.210	-0.699	0.071
N6	0.000	2.507	-0.295
N7	2.171	-1.253	-0.295
N8	-2.171	-1.253	-0.295

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.1032	1.4754	1.4754	1.4754	2.6433	2.6433	2.6433
H2	1.1032		2.1064	2.1064	2.1064	3.1709	3.1709	3.1709
C3	1.4754	2.1064		2.4207	2.4207	1.1680	3.4459	3.4459
C4	1.4754	2.1064	2.4207		2.4207	3.4459	1.1680	3.4459
C5	1.4754	2.1064	2.4207	2.4207		3.4459	3.4459	1.1680
N6	2.6433	3.1709	1.1680	3.4459	3.4459		4.3418	4.3418
N7	2.6433	3.1709	3.4459	1.1680	3.4459	4.3418		4.3418
N8	2.6433	3.1709	3.4459	3.4459	1.1680	4.3418	4.3418

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	179.570	C1	C4	N7	179.570
C1	C5	N8	179.570	H2	C1	C3	108.689
H2	C1	C4	108.689	H2	C1	C5	108.689
C3	C1	C4	110.242	C3	C1	C5	110.242
C4	C1	C5	110.242

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

using model chemistry: TPSSh/3-21G

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	-0.522
2	H	0.376
3	C	0.478
4	C	0.478
5	C	0.478
6	N	-0.429
7	N	-0.429
8	N	-0.429

<r²>	201.104
(<r²>)^1/2	14.181

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

using model chemistry: TPSSh/3-21G

States and conformations

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