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	hartrees
Energy at 0K	-316.700716
Energy at 298.15K
HF Energy	-316.444022
Nuclear repulsion energy	210.267378

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	3043	3043	6.45	85.55	0.17	0.29
2	A₁	2244	2244	0.35	63.78	0.06	0.12
3	A₁	848	848	11.48	8.27	0.15	0.26
4	A₁	573	573	0.00	4.37	0.00	0.00
5	A₁	165	165	17.60	3.29	0.71	0.83
6	A₂	337	337	0.00	0.00	0.75	0.86
7	E	2242	2242	4.92	21.34	0.75	0.86
7	E	2242	2242	4.92	21.34	0.75	0.86
8	E	1337	1337	0.45	5.04	0.75	0.86
8	E	1337	1337	0.45	5.04	0.75	0.86
9	E	1023	1023	25.49	3.85	0.75	0.86
9	E	1023	1023	25.50	3.86	0.75	0.86
10	E	564	564	0.39	3.07	0.75	0.86
10	E	564	564	0.39	3.07	0.75	0.86
11	E	341	341	0.00	5.13	0.75	0.86
11	E	341	341	0.00	5.13	0.75	0.86
12	E	131	131	5.90	6.35	0.75	0.86
12	E	131	131	5.90	6.35	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.508
H2	0.000	0.000	1.610
C3	0.000	1.413	0.061
C4	1.223	-0.706	0.061
C5	-1.223	-0.706	0.061
N6	0.000	2.544	-0.274
N7	2.203	-1.272	-0.274
N8	-2.203	-1.272	-0.274

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.1018	1.4817	1.4817	1.4817	2.6620	2.6620	2.6620
H2	1.1018		2.0964	2.0964	2.0964	3.1663	3.1663	3.1663
C3	1.4817	2.0964		2.4466	2.4466	1.1804	3.4893	3.4893
C4	1.4817	2.0964	2.4466		2.4466	3.4893	1.1804	3.4893
C5	1.4817	2.0964	2.4466	2.4466		3.4893	3.4893	1.1804
N6	2.6620	3.1663	1.1804	3.4893	3.4893		4.4068	4.4068
N7	2.6620	3.1663	3.4893	1.1804	3.4893	4.4068		4.4068
N8	2.6620	3.1663	3.4893	3.4893	1.1804	4.4068	4.4068

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.951	C1	C4	N7	178.951
C1	C5	N8	178.951	H2	C1	C3	107.568
H2	C1	C4	107.568	H2	C1	C5	107.568
C3	C1	C4	111.305	C3	C1	C5	111.305
C4	C1	C5	111.305

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

using model chemistry: B2PLYP/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	-0.223
2	H	0.296
3	C	0.167
4	C	0.167
5	C	0.167
6	N	-0.192
7	N	-0.192
8	N	-0.192

<r²>	206.021
(<r²>)^1/2	14.353

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

using model chemistry: B2PLYP/6-31G

States and conformations

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