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	hartrees
Energy at 0K	-317.099483
Energy at 298.15K
HF Energy	-316.678330
Nuclear repulsion energy	213.237680

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	3056	2920	11.03	80.99	0.11	0.20
2	A₁	2312	2209	0.33	110.29	0.05	0.09
3	A₁	842	805	5.71	6.39	0.09	0.16
4	A₁	572	547	0.29	4.15	0.00	0.00
5	A₁	167	159	22.74	2.20	0.70	0.82
6	A₂	353	337	0.00	0.00	0.75	0.86
7	E	2309	2206	4.47	26.61	0.75	0.86
7	E	2309	2206	4.47	26.61	0.75	0.86
8	E	1301	1243	2.83	2.39	0.75	0.86
8	E	1301	1243	2.83	2.39	0.75	0.86
9	E	1033	987	16.68	1.44	0.75	0.86
9	E	1033	987	16.68	1.44	0.75	0.86
10	E	576	550	0.00	1.74	0.75	0.86
10	E	576	550	0.00	1.74	0.75	0.86
11	E	352	336	0.23	2.49	0.75	0.86
11	E	352	336	0.23	2.49	0.75	0.86
12	E	132	126	7.24	4.16	0.75	0.86
12	E	132	126	7.24	4.16	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.504
H2	0.000	0.000	1.597
C3	0.000	1.400	0.058
C4	1.213	-0.700	0.058
C5	-1.213	-0.700	0.058
N6	0.000	2.508	-0.269
N7	2.172	-1.254	-0.269
N8	-2.172	-1.254	-0.269

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0933	1.4696	1.4696	1.4696	2.6244	2.6244	2.6244
H2	1.0933		2.0809	2.0809	2.0809	3.1262	3.1262	3.1262
C3	1.4696	2.0809		2.4254	2.4254	1.1550	3.4453	3.4453
C4	1.4696	2.0809	2.4254		2.4254	3.4453	1.1550	3.4453
C5	1.4696	2.0809	2.4254	2.4254		3.4453	3.4453	1.1550
N6	2.6244	3.1262	1.1550	3.4453	3.4453		4.3441	4.3441
N7	2.6244	3.1262	3.4453	1.1550	3.4453	4.3441		4.3441
N8	2.6244	3.1262	3.4453	3.4453	1.1550	4.3441	4.3441

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.771	C1	C4	N7	178.771
C1	C5	N8	178.771	H2	C1	C3	107.668
H2	C1	C4	107.668	H2	C1	C5	107.668
C3	C1	C4	111.213	C3	C1	C5	111.213
C4	C1	C5	111.213

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

using model chemistry: B2PLYP=FULLultrafine/cc-pVTZ

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	-0.020
2	H	0.213
3	C	-0.063
4	C	-0.063
5	C	-0.063
6	N	-0.002
7	N	-0.002
8	N	-0.002

<r²>	201.154
(<r²>)^1/2	14.183

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

using model chemistry: B2PLYP=FULLultrafine/cc-pVTZ

States and conformations

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