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	hartrees
Energy at 0K	-317.071233
Energy at 298.15K
HF Energy	-317.071233
Nuclear repulsion energy	213.179467

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	3065	2927	11.57	86.76	0.16	0.28
2	A₁	2429	2319	0.01	98.58	0.07	0.13
3	A₁	854	815	4.83	6.85	0.12	0.22
4	A₁	579	552	0.43	2.78	0.01	0.01
5	A₁	168	160	21.22	2.95	0.71	0.83
6	A₂	362	346	0.00	0.00	0.75	0.86
7	E	2424	2315	0.49	33.24	0.75	0.86
7	E	2424	2315	0.49	33.24	0.75	0.86
8	E	1301	1242	2.56	4.00	0.75	0.86
8	E	1301	1242	2.56	4.00	0.75	0.86
9	E	1049	1001	18.98	2.25	0.75	0.86
9	E	1049	1001	18.98	2.25	0.75	0.86
10	E	576	550	0.00	2.97	0.75	0.86
10	E	576	550	0.00	2.97	0.75	0.86
11	E	364	347	0.21	4.19	0.75	0.86
11	E	364	347	0.21	4.19	0.75	0.86
12	E	131	126	6.91	5.41	0.75	0.86
12	E	131	126	6.91	5.41	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.507
H2	0.000	0.000	1.606
C3	0.000	1.401	0.059
C4	1.213	-0.700	0.059
C5	-1.213	-0.700	0.059
N6	0.000	2.507	-0.272
N7	2.171	-1.253	-0.272
N8	-2.171	-1.253	-0.272

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0987	1.4706	1.4706	1.4706	2.6253	2.6253	2.6253
H2	1.0987		2.0866	2.0866	2.0866	3.1324	3.1324	3.1324
C3	1.4706	2.0866		2.4261	2.4261	1.1549	3.4450	3.4450
C4	1.4706	2.0866	2.4261		2.4261	3.4450	1.1549	3.4450
C5	1.4706	2.0866	2.4261	2.4261		3.4450	3.4450	1.1549
N6	2.6253	3.1324	1.1549	3.4450	3.4450		4.3422	4.3422
N7	2.6253	3.1324	3.4450	1.1549	3.4450	4.3422		4.3422
N8	2.6253	3.1324	3.4450	3.4450	1.1549	4.3422	4.3422

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.945	C1	C4	N7	178.945
C1	C5	N8	178.945	H2	C1	C3	107.733
H2	C1	C4	107.733	H2	C1	C5	107.733
C3	C1	C4	111.152	C3	C1	C5	111.152
C4	C1	C5	111.152

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

using model chemistry: B1B95/6-31G**

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	-0.314
2	H	0.319
3	C	0.397
4	C	0.397
5	C	0.397
6	N	-0.398
7	N	-0.398
8	N	-0.398

<r²>	200.426
(<r²>)^1/2	14.157

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

using model chemistry: B1B95/6-31G**

States and conformations

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