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	hartrees
Energy at 0K	-52.710672
Energy at 298.15K
HF Energy	-52.710672
Nuclear repulsion energy	100.577753

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	3014	2937	3.84	92.56	0.12	0.22
2	A₁	2265	2207	0.18	133.89	0.04	0.08
3	A₁	835	814	14.66	10.44	0.13	0.23
4	A₁	558	543	0.03	5.76	0.00	0.00
5	A₁	167	163	16.52	3.47	0.71	0.83
6	A₂	355	346	0.00	0.00	0.75	0.86
7	E	2262	2204	1.49	29.16	0.75	0.86
7	E	2262	2204	1.48	29.16	0.75	0.86
8	E	1303	1270	1.15	5.23	0.75	0.86
8	E	1303	1270	1.15	5.23	0.75	0.86
9	E	1009	983	36.30	3.70	0.75	0.86
9	E	1009	983	36.32	3.70	0.75	0.86
10	E	564	550	0.44	3.13	0.75	0.86
10	E	564	550	0.44	3.13	0.75	0.86
11	E	352	343	0.05	4.94	0.75	0.86
11	E	352	343	0.05	4.94	0.75	0.86
12	E	132	129	5.68	6.34	0.75	0.86
12	E	132	129	5.68	6.34	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.516
H2	0.000	0.000	1.617
C3	0.000	1.424	0.061
C4	1.233	-0.712	0.061
C5	-1.233	-0.712	0.061
N6	0.000	2.554	-0.277
N7	2.212	-1.277	-0.277
N8	-2.212	-1.277	-0.277

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.1011	1.4945	1.4945	1.4945	2.6745	2.6745	2.6745
H2	1.1011		2.1090	2.1090	2.1090	3.1798	3.1798	3.1798
C3	1.4945	2.1090		2.4656	2.4656	1.1802	3.5074	3.5074
C4	1.4945	2.1090	2.4656		2.4656	3.5074	1.1802	3.5074
C5	1.4945	2.1090	2.4656	2.4656		3.5074	3.5074	1.1802
N6	2.6745	3.1798	1.1802	3.5074	3.5074		4.4244	4.4244
N7	2.6745	3.1798	3.5074	1.1802	3.5074	4.4244		4.4244
N8	2.6745	3.1798	3.5074	3.5074	1.1802	4.4244	4.4244

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.887	C1	C4	N7	178.887
C1	C5	N8	178.887	H2	C1	C3	107.726
H2	C1	C4	107.726	H2	C1	C5	107.726
C3	C1	C4	111.158	C3	C1	C5	111.158
C4	C1	C5	111.158

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

using model chemistry: B3LYP/CEP-121G

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	0.179
2	H	0.268
3	C	-0.460
4	C	-0.460
5	C	-0.460
6	N	0.311
7	N	0.311
8	N	0.311

	x	y	z	Total
	0.000	0.000	2.893	2.893
CHELPG
AIM
ESP

	x	y	z
x	8.396	0.000	0.000
y	0.000	8.397	-0.000
z	0.000	-0.000	4.905

<r²>	155.578
(<r²>)^1/2	12.473

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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