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	hartrees
Energy at 0K	-317.113233
Energy at 298.15K
HF Energy	-317.113233
Nuclear repulsion energy	213.123573

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	3062	2933	13.92	86.13	0.09	0.17
2	A₁	2410	2309	0.06	165.95	0.04	0.08
3	A₁	840	805	4.68	7.71	0.06	0.11
4	A₁	575	550	0.42	4.91	0.00	0.00
5	A₁	164	158	23.80	1.96	0.67	0.80
6	A₂	352	337	0.00	0.00	0.75	0.86
7	E	2406	2305	0.47	31.09	0.75	0.86
7	E	2406	2305	0.47	31.08	0.75	0.86
8	E	1267	1214	4.22	2.54	0.75	0.86
8	E	1267	1214	4.22	2.54	0.75	0.86
9	E	1045	1001	16.37	1.11	0.75	0.86
9	E	1045	1001	16.37	1.11	0.75	0.86
10	E	573	549	0.02	1.41	0.75	0.86
10	E	573	549	0.02	1.42	0.75	0.86
11	E	352	337	0.28	2.05	0.75	0.86
11	E	352	337	0.28	2.05	0.75	0.86
12	E	130	125	7.41	3.86	0.75	0.86
12	E	130	125	7.41	3.85	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.500
H2	0.000	0.000	1.601
C3	0.000	1.402	0.057
C4	1.214	-0.701	0.057
C5	-1.214	-0.701	0.057
N6	0.000	2.510	-0.268
N7	2.174	-1.255	-0.268
N8	-2.174	-1.255	-0.268

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.1013	1.4704	1.4704	1.4704	2.6248	2.6248	2.6248
H2	1.1013		2.0861	2.0861	2.0861	3.1295	3.1295	3.1295
C3	1.4704	2.0861		2.4281	2.4281	1.1546	3.4481	3.4481
C4	1.4704	2.0861	2.4281		2.4281	3.4481	1.1546	3.4481
C5	1.4704	2.0861	2.4281	2.4281		3.4481	3.4481	1.1546
N6	2.6248	3.1295	1.1546	3.4481	3.4481		4.3475	4.3475
N7	2.6248	3.1295	3.4481	1.1546	3.4481	4.3475		4.3475
N8	2.6248	3.1295	3.4481	3.4481	1.1546	4.3475	4.3475

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.747	C1	C4	N7	178.747
C1	C5	N8	178.747	H2	C1	C3	107.559
H2	C1	C4	107.559	H2	C1	C5	107.559
C3	C1	C4	111.314	C3	C1	C5	111.314
C4	C1	C5	111.314

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

using model chemistry: B1B95/aug-cc-pVDZ

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	1.102
2	H	0.055
3	C	-0.194
4	C	-0.194
5	C	-0.194
6	N	-0.192
7	N	-0.192
8	N	-0.192

<r²>	201.385
(<r²>)^1/2	14.191

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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