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	hartrees
Energy at 0K	-315.418213
Energy at 298.15K
HF Energy	-315.418213
Nuclear repulsion energy	215.243427

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	3223	2928	10.16	73.37	0.15	0.26
2	A₁	2632	2392	0.06	108.36	0.05	0.10
3	A₁	921	837	8.40	6.91	0.16	0.28
4	A₁	620	563	1.50	3.49	0.01	0.01
5	A₁	192	174	28.33	2.93	0.71	0.83
6	A₂	413	375	0.00	0.00	0.75	0.86
7	E	2629	2388	0.29	28.44	0.75	0.86
7	E	2629	2388	0.29	28.44	0.75	0.86
8	E	1423	1293	6.39	2.58	0.75	0.86
8	E	1423	1293	6.39	2.58	0.75	0.86
9	E	1113	1011	33.68	2.77	0.75	0.86
9	E	1113	1011	33.67	2.77	0.75	0.86
10	E	646	587	0.78	4.02	0.75	0.86
10	E	646	587	0.78	4.02	0.75	0.86
11	E	412	374	0.66	4.64	0.75	0.86
11	E	412	374	0.66	4.64	0.75	0.86
12	E	152	138	9.11	5.32	0.75	0.86
12	E	152	138	9.11	5.32	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.505
H2	0.000	0.000	1.590
C3	0.000	1.404	0.054
C4	1.216	-0.702	0.054
C5	-1.216	-0.702	0.054
N6	0.000	2.483	-0.266
N7	2.151	-1.242	-0.266
N8	-2.151	-1.242	-0.266

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0852	1.4744	1.4744	1.4744	2.6002	2.6002	2.6002
H2	1.0852		2.0809	2.0809	2.0809	3.1002	3.1002	3.1002
C3	1.4744	2.0809		2.4314	2.4314	1.1259	3.4244	3.4244
C4	1.4744	2.0809	2.4314		2.4314	3.4244	1.1259	3.4244
C5	1.4744	2.0809	2.4314	2.4314		3.4244	3.4244	1.1259
N6	2.6002	3.1002	1.1259	3.4244	3.4244		4.3013	4.3013
N7	2.6002	3.1002	3.4244	1.1259	3.4244	4.3013		4.3014
N8	2.6002	3.1002	3.4244	3.4244	1.1259	4.3013	4.3014

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.694	C1	C4	N7	178.694
C1	C5	N8	178.694	H2	C1	C3	107.803
H2	C1	C4	107.803	H2	C1	C5	107.803
C3	C1	C4	111.086	C3	C1	C5	111.086
C4	C1	C5	111.086

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

using model chemistry: HF/6-311G**

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	-0.039
2	H	0.249
3	C	0.197
4	C	0.197
5	C	0.197
6	N	-0.267
7	N	-0.267
8	N	-0.267

<r²>	199.068
(<r²>)^1/2	14.109

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

using model chemistry: HF/6-311G**

States and conformations

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