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	hartrees
Energy at 0K	-316.828715
Energy at 298.15K
HF Energy	-316.828715
Nuclear repulsion energy	212.800196

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	3054	2918	15.93	90.46	0.11	0.20
2	A₁	2417	2309	0.03	156.74	0.04	0.08
3	A₁	846	808	6.33	6.95	0.10	0.18
4	A₁	576	551	0.18	3.91	0.00	0.00
5	A₁	167	160	22.36	2.80	0.68	0.81
6	A₂	358	342	0.00	0.00	0.75	0.86
7	E	2412	2304	0.33	33.48	0.75	0.86
7	E	2412	2304	0.33	33.50	0.75	0.86
8	E	1286	1229	3.29	3.32	0.75	0.86
8	E	1286	1229	3.29	3.31	0.75	0.86
9	E	1046	1000	20.25	1.41	0.75	0.86
9	E	1046	1000	20.25	1.41	0.75	0.86
10	E	576	550	0.06	2.88	0.75	0.86
10	E	576	550	0.06	2.88	0.75	0.86
11	E	360	344	0.07	3.86	0.75	0.86
11	E	360	344	0.07	3.86	0.75	0.86
12	E	131	126	7.02	5.38	0.75	0.86
12	E	131	126	7.02	5.39	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.499
H2	0.000	0.000	1.601
C3	0.000	1.404	0.055
C4	1.216	-0.702	0.055
C5	-1.216	-0.702	0.055
N6	0.000	2.515	-0.266
N7	2.178	-1.257	-0.266
N8	-2.178	-1.257	-0.266

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.1016	1.4721	1.4721	1.4721	2.6287	2.6287	2.6287
H2	1.1016		2.0876	2.0876	2.0876	3.1320	3.1320	3.1320
C3	1.4721	2.0876		2.4312	2.4312	1.1568	3.4536	3.4536
C4	1.4721	2.0876	2.4312		2.4312	3.4536	1.1568	3.4536
C5	1.4721	2.0876	2.4312	2.4312		3.4536	3.4536	1.1568
N6	2.6287	3.1320	1.1568	3.4536	3.4536		4.3558	4.3558
N7	2.6287	3.1320	3.4536	1.1568	3.4536	4.3558		4.3558
N8	2.6287	3.1320	3.4536	3.4536	1.1568	4.3558	4.3558

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.598	C1	C4	N7	178.598
C1	C5	N8	178.598	H2	C1	C3	107.543
H2	C1	C4	107.543	H2	C1	C5	107.543
C3	C1	C4	111.329	C3	C1	C5	111.329
C4	C1	C5	111.329

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

using model chemistry: PBE1PBE/6-31+G**

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	0.303
2	H	0.307
3	C	0.171
4	C	0.171
5	C	0.171
6	N	-0.375
7	N	-0.375
8	N	-0.375

	x	y	z	Total
	0.000	0.000	2.790	2.790
CHELPG
AIM
ESP

<r²>	202.099
(<r²>)^1/2	14.216

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

using model chemistry: PBE1PBE/6-31+G**

States and conformations

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