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	hartrees
Energy at 0K	-317.146485
Energy at 298.15K
HF Energy	-317.146485
Nuclear repulsion energy	213.697384

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	3065	9.20	78.24	0.14	0.25
2	A₁	2424	2424	0.01	106.32	0.06	0.11
3	A₁	853	853	6.19	6.51	0.13	0.22
4	A₁	582	582	0.35	3.26	0.00	0.01
5	A₁	171	171	22.13	2.87	0.71	0.83
6	A₂	369	369	0.00	0.00	0.75	0.86
7	E	2419	2419	0.58	31.82	0.75	0.86
7	E	2419	2419	0.58	31.83	0.75	0.86
8	E	1315	1315	2.31	2.92	0.75	0.86
8	E	1315	1315	2.35	2.91	0.75	0.86
9	E	1048	1048	21.84	1.93	0.75	0.86
9	E	1048	1048	21.85	1.93	0.75	0.86
10	E	590	590	0.04	2.98	0.75	0.86
10	E	590	590	0.04	2.99	0.75	0.86
11	E	367	367	0.19	4.02	0.75	0.86
11	E	367	367	0.19	4.01	0.75	0.86
12	E	135	135	7.29	5.28	0.75	0.86
12	E	135	135	7.30	5.28	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.504
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	2.502	-0.269
N7	2.167	-1.251	-0.269
N8	-2.167	-1.251	-0.269

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0972	1.4715	1.4715	1.4715	2.6183	2.6183	2.6183
H2	1.0972		2.0855	2.0855	2.0855	3.1233	3.1233	3.1233
C3	1.4715	2.0855		2.4286	2.4286	1.1469	3.4408	3.4408
C4	1.4715	2.0855	2.4286		2.4286	3.4408	1.1469	3.4408
C5	1.4715	2.0855	2.4286	2.4286		3.4408	3.4408	1.1469
N6	2.6183	3.1233	1.1469	3.4408	3.4408		4.3331	4.3331
N7	2.6183	3.1233	3.4408	1.1469	3.4408	4.3331		4.3331
N8	2.6183	3.1233	3.4408	3.4408	1.1469	4.3331	4.3331

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.855	C1	C4	N7	178.855
C1	C5	N8	178.855	H2	C1	C3	107.665
H2	C1	C4	107.665	H2	C1	C5	107.665
C3	C1	C4	111.215	C3	C1	C5	111.215
C4	C1	C5	111.215

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

using model chemistry: wB97X-D/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	-0.365
2	H	0.359
3	C	0.192
4	C	0.192
5	C	0.192
6	N	-0.190
7	N	-0.190
8	N	-0.190

<r²>	200.372
(<r²>)^1/2	14.155

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

using model chemistry: wB97X-D/6-311G*

States and conformations

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