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	hartrees
Energy at 0K	-317.078923
Energy at 298.15K
HF Energy	-316.681454
Nuclear repulsion energy	212.994578

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	3052	2933	12.14	82.65	0.10	0.18
2	A₁	2302	2213	0.42	144.43	0.04	0.07
3	A₁	839	806	5.25	7.71	0.06	0.12
4	A₁	570	548	0.43	5.53	0.00	0.00
5	A₁	165	159	24.25	1.84	0.66	0.80
6	A₂	347	334	0.00	0.00	0.75	0.86
7	E	2299	2210	4.26	25.36	0.75	0.86
7	E	2299	2210	4.26	25.36	0.75	0.86
8	E	1297	1246	3.34	2.42	0.75	0.86
8	E	1297	1246	3.34	2.42	0.75	0.86
9	E	1029	989	16.96	1.27	0.75	0.86
9	E	1029	989	16.96	1.27	0.75	0.86
10	E	571	549	0.03	1.24	0.75	0.86
10	E	571	549	0.03	1.24	0.75	0.86
11	E	346	333	0.33	1.91	0.75	0.86
11	E	346	333	0.33	1.91	0.75	0.86
12	E	131	126	7.60	3.62	0.75	0.86
12	E	131	126	7.60	3.62	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.504
H2	0.000	0.000	1.598
C3	0.000	1.402	0.057
C4	1.215	-0.701	0.057
C5	-1.215	-0.701	0.057
N6	0.000	2.511	-0.269
N7	2.175	-1.256	-0.269
N8	-2.175	-1.256	-0.269

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0943	1.4718	1.4718	1.4718	2.6274	2.6274	2.6274
H2	1.0943		2.0834	2.0834	2.0834	3.1294	3.1294	3.1294
C3	1.4718	2.0834		2.4291	2.4291	1.1557	3.4497	3.4497
C4	1.4718	2.0834	2.4291		2.4291	3.4497	1.1557	3.4497
C5	1.4718	2.0834	2.4291	2.4291		3.4497	3.4497	1.1557
N6	2.6274	3.1294	1.1557	3.4497	3.4497		4.3492	4.3492
N7	2.6274	3.1294	3.4497	1.1557	3.4497	4.3492		4.3492
N8	2.6274	3.1294	3.4497	3.4497	1.1557	4.3492	4.3492

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.772	C1	C4	N7	178.772
C1	C5	N8	178.772	H2	C1	C3	107.655
H2	C1	C4	107.655	H2	C1	C5	107.655
C3	C1	C4	111.225	C3	C1	C5	111.225
C4	C1	C5	111.225

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

using model chemistry: B2PLYP/aug-cc-pVTZ

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	0.597
2	H	0.219
3	C	0.158
4	C	0.158
5	C	0.158
6	N	-0.430
7	N	-0.430
8	N	-0.430

	x	y	z	Total
	0.000	0.000	2.765	2.765
CHELPG
AIM
ESP

<r²>	201.848
(<r²>)^1/2	14.207

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

using model chemistry: B2PLYP/aug-cc-pVTZ

States and conformations

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