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	hartrees
Energy at 0K	-315.239152
Energy at 298.15K
HF Energy	-315.239152
Nuclear repulsion energy	211.615497

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	2986	2935	7.71	88.58	0.18	0.31
2	A₁	2289	2250	0.68	73.03	0.07	0.13
3	A₁	844	830	8.54	7.95	0.16	0.28
4	A₁	584	574	0.02	4.18	0.00	0.00
5	A₁	188	184	13.09	3.02	0.71	0.83
6	A₂	435	427	0.00	0.00	0.75	0.86
7	E	2279	2240	3.13	25.69	0.75	0.86
7	E	2279	2240	3.13	25.69	0.75	0.86
8	E	1295	1273	0.06	5.70	0.75	0.86
8	E	1295	1273	0.06	5.70	0.75	0.86
9	E	991	974	19.07	3.25	0.75	0.86
9	E	991	974	19.07	3.25	0.75	0.86
10	E	620	609	0.20	2.72	0.75	0.86
10	E	620	609	0.20	2.72	0.75	0.86
11	E	433	426	0.09	3.42	0.75	0.86
11	E	433	426	0.09	3.42	0.75	0.86
12	E	152	149	4.47	5.05	0.75	0.86
12	E	152	149	4.47	5.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.544
H2	0.000	0.000	1.651
C3	0.000	1.400	0.073
C4	1.213	-0.700	0.073
C5	-1.213	-0.700	0.073
N6	0.000	2.513	-0.297
N7	2.176	-1.257	-0.297
N8	-2.176	-1.257	-0.297

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.1071	1.4778	1.4778	1.4778	2.6501	2.6501	2.6501
H2	1.1071		2.1104	2.1104	2.1104	3.1798	3.1798	3.1798
C3	1.4778	2.1104		2.4257	2.4257	1.1724	3.4545	3.4545
C4	1.4778	2.1104	2.4257		2.4257	3.4545	1.1724	3.4545
C5	1.4778	2.1104	2.4257	2.4257		3.4545	3.4545	1.1724
N6	2.6501	3.1798	1.1724	3.4545	3.4545		4.3530	4.3530
N7	2.6501	3.1798	3.4545	1.1724	3.4545	4.3530		4.3530
N8	2.6501	3.1798	3.4545	3.4545	1.1724	4.3530	4.3530

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	179.750	C1	C4	N7	179.750
C1	C5	N8	179.750	H2	C1	C3	108.611
H2	C1	C4	108.611	H2	C1	C5	108.611
C3	C1	C4	110.318	C3	C1	C5	110.318
C4	C1	C5	110.318

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

using model chemistry: B97D3/3-21G

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	-0.531
2	H	0.362
3	C	0.485
4	C	0.485
5	C	0.485
6	N	-0.429
7	N	-0.429
8	N	-0.429

<r²>	201.836
(<r²>)^1/2	14.207

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

using model chemistry: B97D3/3-21G

States and conformations

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