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	hartrees
Energy at 0K	-316.902996
Energy at 298.15K
HF Energy	-316.568739
Nuclear repulsion energy	211.801312

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	3072	2916	8.21	84.08	0.17	0.29
2	A₁	2316	2198	0.37	76.74	0.07	0.13
3	A₁	852	809	6.12	7.18	0.12	0.22
4	A₁	572	543	0.28	3.04	0.00	0.00
5	A₁	166	158	21.06	2.91	0.71	0.83
6	A₂	349	331	0.00	0.00	0.75	0.86
7	E	2314	2196	5.52	26.14	0.75	0.86
7	E	2314	2196	5.52	26.14	0.75	0.86
8	E	1319	1252	2.76	4.10	0.75	0.86
8	E	1319	1252	2.76	4.10	0.75	0.86
9	E	1037	984	19.53	2.64	0.75	0.86
9	E	1037	984	19.53	2.64	0.75	0.86
10	E	568	539	0.01	2.70	0.75	0.86
10	E	568	539	0.01	2.70	0.75	0.86
11	E	351	333	0.22	4.04	0.75	0.86
11	E	351	333	0.22	4.04	0.75	0.86
12	E	131	124	6.91	5.42	0.75	0.86
12	E	131	124	6.91	5.42	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.513
H2	0.000	0.000	1.612
C3	0.000	1.406	0.061
C4	1.218	-0.703	0.061
C5	-1.218	-0.703	0.061
N6	0.000	2.523	-0.276
N7	2.185	-1.261	-0.276
N8	-2.185	-1.261	-0.276

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0988	1.4770	1.4770	1.4770	2.6434	2.6434	2.6434
H2	1.0988		2.0936	2.0936	2.0936	3.1510	3.1510	3.1510
C3	1.4770	2.0936		2.4353	2.4353	1.1665	3.4645	3.4645
C4	1.4770	2.0936	2.4353		2.4353	3.4645	1.1665	3.4645
C5	1.4770	2.0936	2.4353	2.4353		3.4645	3.4645	1.1665
N6	2.6434	3.1510	1.1665	3.4645	3.4645		4.3699	4.3699
N7	2.6434	3.1510	3.4645	1.1665	3.4645	4.3699		4.3699
N8	2.6434	3.1510	3.4645	3.4645	1.1665	4.3699	4.3699

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.930	C1	C4	N7	178.930
C1	C5	N8	178.930	H2	C1	C3	107.836
H2	C1	C4	107.836	H2	C1	C5	107.836
C3	C1	C4	111.056	C3	C1	C5	111.056
C4	C1	C5	111.056

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	-0.281
2	H	0.302
3	C	0.363
4	C	0.363
5	C	0.363
6	N	-0.370
7	N	-0.370
8	N	-0.370

<r²>	202.801
(<r²>)^1/2	14.241

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)