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	hartrees
Energy at 0K	-317.093048
Energy at 298.15K
HF Energy	-317.093048
Nuclear repulsion energy	212.566165

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	2961	2915	8.34	91.13	0.10	0.18
2	A₁	2304	2269	0.25	191.65	0.04	0.08
3	A₁	816	804	4.66	7.38	0.06	0.11
4	A₁	558	550	0.31	6.22	0.00	0.01
5	A₁	159	157	22.20	1.98	0.67	0.80
6	A₂	340	335	0.00	0.00	0.75	0.86
7	E	2295	2260	1.59	33.94	0.75	0.86
7	E	2295	2260	1.59	33.99	0.75	0.86
8	E	1250	1231	2.97	2.80	0.75	0.86
8	E	1250	1231	2.97	2.82	0.75	0.86
9	E	993	978	15.01	1.02	0.75	0.86
9	E	993	978	15.01	1.01	0.75	0.86
10	E	559	550	0.00	0.99	0.75	0.86
10	E	559	550	0.00	1.03	0.75	0.86
11	E	339	334	0.17	1.91	0.75	0.86
11	E	339	334	0.17	1.91	0.75	0.86
12	E	126	124	6.80	3.85	0.75	0.86
12	E	126	124	6.80	3.80	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.503
H2	0.000	0.000	1.605
C3	0.000	1.407	0.058
C4	1.218	-0.703	0.058
C5	-1.218	-0.703	0.058
N6	0.000	2.516	-0.270
N7	2.179	-1.258	-0.270
N8	-2.179	-1.258	-0.270

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.1016	1.4755	1.4755	1.4755	2.6320	2.6320	2.6320
H2	1.1016		2.0906	2.0906	2.0906	3.1374	3.1374	3.1374
C3	1.4755	2.0906		2.4367	2.4367	1.1566	3.4578	3.4578
C4	1.4755	2.0906	2.4367		2.4367	3.4578	1.1566	3.4578
C5	1.4755	2.0906	2.4367	2.4367		3.4578	3.4578	1.1566
N6	2.6320	3.1374	1.1566	3.4578	3.4578		4.3578	4.3578
N7	2.6320	3.1374	3.4578	1.1566	3.4578	4.3578		4.3578
N8	2.6320	3.1374	3.4578	3.4578	1.1566	4.3578	4.3578

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.919	C1	C4	N7	178.919
C1	C5	N8	178.919	H2	C1	C3	107.550
H2	C1	C4	107.550	H2	C1	C5	107.550
C3	C1	C4	111.322	C3	C1	C5	111.322
C4	C1	C5	111.322

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

using model chemistry: B97D3/aug-cc-pVTZ

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	0.632
2	H	0.085
3	C	0.233
4	C	0.233
5	C	0.233
6	N	-0.472
7	N	-0.472
8	N	-0.472

	x	y	z	Total
	0.000	0.000	2.715	2.715
CHELPG
AIM
ESP

<r²>	202.315
(<r²>)^1/2	14.224

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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