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	hartrees
Energy at 0K	-317.058472
Energy at 298.15K
HF Energy	-317.058472
Nuclear repulsion energy	212.225702

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	2967	2967	3.98	89.60	0.14	0.24
2	A₁	2306	2306	0.16	129.09	0.06	0.12
3	A₁	820	820	5.87	7.04	0.11	0.20
4	A₁	560	560	0.11	4.11	0.00	0.00
5	A₁	161	161	19.20	3.00	0.72	0.84
6	A₂	348	348	0.00	0.00	0.75	0.86
7	E	2298	2298	1.91	36.45	0.75	0.86
7	E	2298	2298	1.91	36.45	0.75	0.86
8	E	1265	1265	2.20	3.62	0.75	0.86
8	E	1265	1265	2.20	3.62	0.75	0.86
9	E	997	997	17.22	1.99	0.75	0.86
9	E	997	997	17.22	1.99	0.75	0.86
10	E	563	563	0.05	2.35	0.75	0.86
10	E	563	563	0.05	2.35	0.75	0.86
11	E	345	345	0.07	3.69	0.75	0.86
11	E	345	345	0.07	3.69	0.75	0.86
12	E	128	128	6.24	5.46	0.75	0.86
12	E	128	128	6.24	5.46	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.508
H2	0.000	0.000	1.611
C3	0.000	1.407	0.060
C4	1.219	-0.704	0.060
C5	-1.219	-0.704	0.060
N6	0.000	2.519	-0.273
N7	2.181	-1.259	-0.273
N8	-2.181	-1.259	-0.273

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.1033	1.4769	1.4769	1.4769	2.6368	2.6368	2.6368
H2	1.1033		2.0943	2.0943	2.0943	3.1453	3.1453	3.1453
C3	1.4769	2.0943		2.4378	2.4378	1.1600	3.4612	3.4612
C4	1.4769	2.0943	2.4378		2.4378	3.4612	1.1600	3.4612
C5	1.4769	2.0943	2.4378	2.4378		3.4612	3.4612	1.1600
N6	2.6368	3.1453	1.1600	3.4612	3.4612		4.3622	4.3622
N7	2.6368	3.1453	3.4612	1.1600	3.4612	4.3622		4.3622
N8	2.6368	3.1453	3.4612	3.4612	1.1600	4.3622	4.3622

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	179.059	C1	C4	N7	179.059
C1	C5	N8	179.059	H2	C1	C3	107.640
H2	C1	C4	107.640	H2	C1	C5	107.640
C3	C1	C4	111.239	C3	C1	C5	111.239
C4	C1	C5	111.239

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

using model chemistry: B97D3/6-311G*

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	-0.327
2	H	0.330
3	C	0.194
4	C	0.194
5	C	0.194
6	N	-0.195
7	N	-0.195
8	N	-0.195

<r²>	202.345
(<r²>)^1/2	14.225

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

using model chemistry: B97D3/6-311G*

States and conformations

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