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	hartrees
Energy at 0K	-317.173693
Energy at 298.15K
HF Energy	-317.173693
Nuclear repulsion energy	214.248334

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	3053	2922	15.33	88.96	0.11	0.20
2	A₁	2428	2324	0.03	140.16	0.05	0.09
3	A₁	849	812	5.48	5.69	0.13	0.22
4	A₁	582	557	0.38	3.32	0.00	0.00
5	A₁	169	162	22.38	2.92	0.72	0.84
6	A₂	367	351	0.00	0.00	0.75	0.86
7	E	2423	2318	0.44	32.37	0.75	0.86
7	E	2423	2318	0.44	32.37	0.75	0.86
8	E	1293	1237	2.27	3.10	0.75	0.86
8	E	1293	1237	2.27	3.10	0.75	0.86
9	E	1047	1001	19.13	1.44	0.75	0.86
9	E	1046	1001	19.13	1.44	0.75	0.86
10	E	586	561	0.01	2.96	0.75	0.86
10	E	586	561	0.01	2.96	0.75	0.86
11	E	366	350	0.14	3.82	0.75	0.86
11	E	366	350	0.14	3.82	0.75	0.86
12	E	134	128	7.19	5.42	0.75	0.86
12	E	134	128	7.19	5.42	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.497
H2	0.000	0.000	1.593
C3	0.000	1.398	0.056
C4	1.210	-0.699	0.056
C5	-1.210	-0.699	0.056
N6	0.000	2.497	-0.266
N7	2.162	-1.248	-0.266
N8	-2.162	-1.248	-0.266

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0959	1.4656	1.4656	1.4656	2.6108	2.6108	2.6108
H2	1.0959		2.0775	2.0775	2.0775	3.1129	3.1129	3.1129
C3	1.4656	2.0775		2.4206	2.4206	1.1454	3.4322	3.4322
C4	1.4656	2.0775	2.4206		2.4206	3.4322	1.1454	3.4322
C5	1.4656	2.0775	2.4206	2.4206		3.4322	3.4322	1.1454
N6	2.6108	3.1129	1.1454	3.4322	3.4322		4.3246	4.3246
N7	2.6108	3.1129	3.4322	1.1454	3.4322	4.3246		4.3246
N8	2.6108	3.1129	3.4322	3.4322	1.1454	4.3246	4.3246

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.792	C1	C4	N7	178.792
C1	C5	N8	178.792	H2	C1	C3	107.525
H2	C1	C4	107.525	H2	C1	C5	107.525
C3	C1	C4	111.346	C3	C1	C5	111.346
C4	C1	C5	111.346

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

using model chemistry: B1B95/TZVP

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	0.027
2	H	0.246
3	C	-0.040
4	C	-0.040
5	C	-0.040
6	N	-0.051
7	N	-0.051
8	N	-0.051

<r²>	199.616
(<r²>)^1/2	14.129

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

using model chemistry: B1B95/TZVP

States and conformations

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