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	hartrees
Energy at 0K	-315.416867
Energy at 298.15K
HF Energy	-315.416867
Nuclear repulsion energy	215.233371

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	3245	2935	7.63	72.46	0.16	0.27
2	A₁	2632	2381	0.06	107.97	0.05	0.10
3	A₁	922	834	8.23	6.99	0.16	0.28
4	A₁	620	561	1.53	3.51	0.01	0.01
5	A₁	192	174	28.34	2.91	0.71	0.83
6	A₂	414	374	0.00	0.00	0.75	0.86
7	E	2629	2378	0.26	28.36	0.75	0.86
7	E	2629	2378	0.26	28.36	0.75	0.86
8	E	1433	1296	6.12	2.58	0.75	0.86
8	E	1433	1296	6.12	2.58	0.75	0.86
9	E	1114	1008	34.69	2.94	0.75	0.86
9	E	1114	1008	34.69	2.94	0.75	0.86
10	E	646	585	0.76	4.00	0.75	0.86
10	E	646	585	0.76	4.00	0.75	0.86
11	E	412	373	0.67	4.72	0.75	0.86
11	E	412	373	0.67	4.72	0.75	0.86
12	E	152	137	9.14	5.32	0.75	0.86
12	E	152	137	9.14	5.32	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.504
H2	0.000	0.000	1.588
C3	0.000	1.404	0.054
C4	1.216	-0.702	0.054
C5	-1.216	-0.702	0.054
N6	0.000	2.484	-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		1.0843	1.4745	1.4745	1.4745	2.6002	2.6002	2.6002
H2	1.0843		2.0799	2.0799	2.0799	3.0993	3.0993	3.0993
C3	1.4745	2.0799		2.4319	2.4319	1.1259	3.4249	3.4249
C4	1.4745	2.0799	2.4319		2.4319	3.4249	1.1259	3.4249
C5	1.4745	2.0799	2.4319	2.4319		3.4249	3.4249	1.1259
N6	2.6002	3.0993	1.1259	3.4249	3.4249		4.3021	4.3021
N7	2.6002	3.0993	3.4249	1.1259	3.4249	4.3021		4.3021
N8	2.6002	3.0993	3.4249	3.4249	1.1259	4.3021	4.3021

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.698	C1	C4	N7	178.698
C1	C5	N8	178.698	H2	C1	C3	107.776
H2	C1	C4	107.776	H2	C1	C5	107.776
C3	C1	C4	111.112	C3	C1	C5	111.112
C4	C1	C5	111.112

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	-0.277
2	H	0.365
3	C	0.238
4	C	0.238
5	C	0.238
6	N	-0.267
7	N	-0.267
8	N	-0.267

<r²>	199.115
(<r²>)^1/2	14.111

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)