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	hartrees
Energy at 0K	-51.501097
Energy at 298.15K
HF Energy	-51.501097
Nuclear repulsion energy	102.018479

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	3315	2977	4.23	85.41	0.15	0.26
2	A₁	2642	2373	0.13	125.91	0.04	0.07
3	A₁	920	826	13.82	8.90	0.11	0.21
4	A₁	609	547	0.59	3.50	0.01	0.01
5	A₁	186	167	26.26	3.12	0.70	0.82
6	A₂	401	360	0.00	0.00	0.75	0.86
7	E	2640	2371	3.07	25.23	0.75	0.86
7	E	2640	2371	3.07	25.23	0.75	0.86
8	E	1422	1277	11.75	3.57	0.75	0.86
8	E	1422	1277	11.75	3.57	0.75	0.86
9	E	1111	997	39.78	3.38	0.75	0.86
9	E	1111	997	39.78	3.38	0.75	0.86
10	E	628	564	0.12	3.87	0.75	0.86
10	E	628	564	0.12	3.87	0.75	0.86
11	E	399	359	0.33	4.56	0.75	0.86
11	E	399	359	0.33	4.56	0.75	0.86
12	E	147	132	8.53	5.34	0.75	0.86
12	E	147	132	8.53	5.34	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.523
H2	0.000	0.000	1.610
C3	0.000	1.417	0.058
C4	1.227	-0.708	0.058
C5	-1.227	-0.708	0.058
N6	0.000	2.515	-0.276
N7	2.178	-1.257	-0.276
N8	-2.178	-1.257	-0.276

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0860	1.4910	1.4910	1.4910	2.6387	2.6387	2.6387
H2	1.0860		2.1007	2.1007	2.1007	3.1431	3.1431	3.1431
C3	1.4910	2.1007		2.4536	2.4536	1.1479	3.4647	3.4647
C4	1.4910	2.1007	2.4536		2.4536	3.4647	1.1479	3.4647
C5	1.4910	2.1007	2.4536	2.4536		3.4647	3.4647	1.1479
N6	2.6387	3.1431	1.1479	3.4647	3.4647		4.3555	4.3555
N7	2.6387	3.1431	3.4647	1.1479	3.4647	4.3555		4.3555
N8	2.6387	3.1431	3.4647	3.4647	1.1479	4.3555	4.3555

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.763	C1	C4	N7	178.763
C1	C5	N8	178.763	H2	C1	C3	108.178
H2	C1	C4	108.179	H2	C1	C5	108.179
C3	C1	C4	110.732	C3	C1	C5	110.732
C4	C1	C5	110.732

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

using model chemistry: HF/CEP-31G*

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	0.181
2	H	0.245
3	C	-0.556
4	C	-0.556
5	C	-0.556
6	N	0.413
7	N	0.413
8	N	0.413

	x	y	z	Total
	0.000	0.000	3.054	3.054
CHELPG
AIM
ESP

<r²>	152.305
(<r²>)^1/2	12.341

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

using model chemistry: HF/CEP-31G*

States and conformations

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