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	hartrees
Energy at 0K	-315.346966
Energy at 298.15K
HF Energy	-315.346966
Nuclear repulsion energy	214.572909

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	3249	2919	9.88	77.21	0.18	0.31
2	A₁	2649	2380	0.10	92.98	0.06	0.12
3	A₁	926	832	7.77	7.48	0.18	0.30
4	A₁	619	556	1.71	3.07	0.01	0.02
5	A₁	189	170	28.89	3.06	0.70	0.83
6	A₂	405	364	0.00	0.00	0.75	0.86
7	E	2646	2377	0.30	29.46	0.75	0.86
7	E	2646	2377	0.30	29.46	0.75	0.86
8	E	1436	1290	6.36	3.20	0.75	0.86
8	E	1436	1290	6.36	3.20	0.75	0.86
9	E	1116	1003	35.51	3.50	0.75	0.86
9	E	1116	1003	35.51	3.50	0.75	0.86
10	E	639	574	0.66	4.31	0.75	0.86
10	E	639	574	0.66	4.31	0.75	0.86
11	E	406	365	0.80	5.17	0.75	0.86
11	E	406	365	0.80	5.17	0.75	0.86
12	E	149	134	9.29	5.64	0.75	0.86
12	E	149	134	9.29	5.64	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.508
H2	0.000	0.000	1.594
C3	0.000	1.406	0.055
C4	1.217	-0.703	0.055
C5	-1.217	-0.703	0.055
N6	0.000	2.491	-0.268
N7	2.157	-1.245	-0.268
N8	-2.157	-1.245	-0.268

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0855	1.4771	1.4771	1.4771	2.6088	2.6088	2.6088
H2	1.0855		2.0842	2.0842	2.0842	3.1097	3.1097	3.1097
C3	1.4771	2.0842		2.4350	2.4350	1.1319	3.4329	3.4329
C4	1.4771	2.0842	2.4350		2.4350	3.4329	1.1319	3.4329
C5	1.4771	2.0842	2.4350	2.4350		3.4329	3.4329	1.1319
N6	2.6088	3.1097	1.1319	3.4329	3.4329		4.3138	4.3138
N7	2.6088	3.1097	3.4329	1.1319	3.4329	4.3138		4.3138
N8	2.6088	3.1097	3.4329	3.4329	1.1319	4.3138	4.3138

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.735	C1	C4	N7	178.735
C1	C5	N8	178.735	H2	C1	C3	107.867
H2	C1	C4	107.867	H2	C1	C5	107.867
C3	C1	C4	111.027	C3	C1	C5	111.027
C4	C1	C5	111.027

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

using model chemistry: HF/6-31G*

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	-0.227
2	H	0.339
3	C	0.348
4	C	0.348
5	C	0.348
6	N	-0.385
7	N	-0.385
8	N	-0.385

<r²>	199.797
(<r²>)^1/2	14.135

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

using model chemistry: HF/6-31G*

States and conformations

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