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	hartrees
Energy at 0K	-317.135019
Energy at 298.15K
HF Energy	-317.135019
Nuclear repulsion energy	210.283615

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	2938	2922	8.41	96.07	0.11	0.20
2	A₁	2277	2265	0.16	177.35	0.05	0.09
3	A₁	805	801	6.84	7.44	0.09	0.17
4	A₁	545	543	0.07	5.11	0.00	0.00
5	A₁	160	159	20.72	2.92	0.68	0.81
6	A₂	332	331	0.00	0.00	0.75	0.86
7	E	2268	2256	1.54	36.37	0.75	0.86
7	E	2268	2256	1.54	36.33	0.75	0.86
8	E	1240	1233	3.59	4.05	0.75	0.86
8	E	1240	1233	3.59	4.06	0.75	0.86
9	E	974	969	20.41	1.48	0.75	0.86
9	E	974	969	20.41	1.47	0.75	0.86
10	E	543	540	0.21	2.20	0.75	0.86
10	E	543	540	0.21	2.19	0.75	0.86
11	E	335	333	0.04	3.76	0.75	0.86
11	E	335	333	0.04	3.76	0.75	0.86
12	E	126	125	6.40	5.80	0.75	0.86
12	E	126	125	6.40	5.80	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.502
H2	0.000	0.000	1.612
C3	0.000	1.420	0.056
C4	1.230	-0.710	0.056
C5	-1.230	-0.710	0.056
N6	0.000	2.546	-0.268
N7	2.205	-1.273	-0.268
N8	-2.205	-1.273	-0.268

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.1091	1.4887	1.4887	1.4887	2.6601	2.6601	2.6601
H2	1.1091		2.1063	2.1063	2.1063	3.1648	3.1648	3.1648
C3	1.4887	2.1063		2.4599	2.4599	1.1716	3.4957	3.4957
C4	1.4887	2.1063	2.4599		2.4599	3.4957	1.1716	3.4957
C5	1.4887	2.1063	2.4599	2.4599		3.4957	3.4957	1.1716
N6	2.6601	3.1648	1.1716	3.4957	3.4957		4.4098	4.4098
N7	2.6601	3.1648	3.4957	1.1716	3.4957	4.4098		4.4098
N8	2.6601	3.1648	3.4957	3.4957	1.1716	4.4098	4.4098

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.615	C1	C4	N7	178.615
C1	C5	N8	178.615	H2	C1	C3	107.452
H2	C1	C4	107.452	H2	C1	C5	107.452
C3	C1	C4	111.413	C3	C1	C5	111.413
C4	C1	C5	111.413

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

using model chemistry: BLYP/6-31+G**

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	0.129
2	H	0.258
3	C	0.286
4	C	0.286
5	C	0.286
6	N	-0.415
7	N	-0.415
8	N	-0.415

	x	y	z	Total
	0.000	0.000	2.718	2.718
CHELPG
AIM
ESP

<r²>	206.683
(<r²>)^1/2	14.376

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

using model chemistry: BLYP/6-31+G**

States and conformations

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