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	hartrees
Energy at 0K	-317.206849
Energy at 298.15K
HF Energy	-317.206849
Nuclear repulsion energy	211.422241

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	2926	2915	6.66	92.04	0.13	0.24
2	A₁	2281	2273	0.12	125.30	0.06	0.12
3	A₁	810	807	5.99	6.49	0.11	0.20
4	A₁	552	550	0.10	4.21	0.00	0.00
5	A₁	163	163	18.99	2.90	0.72	0.83
6	A₂	348	347	0.00	0.00	0.75	0.86
7	E	2272	2263	2.33	35.66	0.75	0.86
7	E	2272	2263	2.33	35.66	0.75	0.86
8	E	1247	1242	2.08	3.67	0.75	0.86
8	E	1247	1242	2.08	3.67	0.75	0.86
9	E	979	975	17.88	1.78	0.75	0.86
9	E	979	975	17.88	1.79	0.75	0.86
10	E	557	555	0.03	2.15	0.75	0.86
10	E	557	555	0.03	2.15	0.75	0.86
11	E	345	344	0.06	3.58	0.75	0.86
11	E	345	344	0.06	3.58	0.75	0.86
12	E	130	129	6.14	5.35	0.75	0.86
12	E	130	129	6.14	5.35	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.503
H2	0.000	0.000	1.610
C3	0.000	1.415	0.058
C4	1.226	-0.708	0.058
C5	-1.226	-0.708	0.058
N6	0.000	2.530	-0.270
N7	2.191	-1.265	-0.270
N8	-2.191	-1.265	-0.270

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.1064	1.4835	1.4835	1.4835	2.6459	2.6459	2.6459
H2	1.1064		2.0999	2.0999	2.0999	3.1523	3.1523	3.1523
C3	1.4835	2.0999		2.4512	2.4512	1.1625	3.4776	3.4776
C4	1.4835	2.0999	2.4512		2.4512	3.4776	1.1625	3.4776
C5	1.4835	2.0999	2.4512	2.4512		3.4776	3.4776	1.1625
N6	2.6459	3.1523	1.1625	3.4776	3.4776		4.3826	4.3826
N7	2.6459	3.1523	3.4776	1.1625	3.4776	4.3826		4.3826
N8	2.6459	3.1523	3.4776	3.4776	1.1625	4.3826	4.3826

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.970	C1	C4	N7	178.970
C1	C5	N8	178.970	H2	C1	C3	107.453
H2	C1	C4	107.453	H2	C1	C5	107.453
C3	C1	C4	111.412	C3	C1	C5	111.412
C4	C1	C5	111.412

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

using model chemistry: BLYP/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	-0.110
2	H	0.235
3	C	0.101
4	C	0.101
5	C	0.101
6	N	-0.143
7	N	-0.143
8	N	-0.143

<r²>	204.149
(<r²>)^1/2	14.288

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

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

States and conformations

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