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	hartrees
Energy at 0K	-316.861945
Energy at 298.15K
HF Energy	-316.861945
Nuclear repulsion energy	211.003124

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	2948	2930	11.33	96.57	0.09	0.17
2	A₁	2285	2271	0.20	186.39	0.04	0.08
3	A₁	805	800	4.78	8.28	0.06	0.11
4	A₁	551	548	0.09	5.95	0.00	0.01
5	A₁	156	155	20.70	2.09	0.67	0.80
6	A₂	332	330	0.00	0.00	0.75	0.86
7	E	2278	2265	1.59	35.30	0.75	0.86
7	E	2278	2265	1.59	35.33	0.75	0.86
8	E	1208	1200	2.93	3.00	0.75	0.86
8	E	1208	1200	2.93	3.00	0.75	0.86
9	E	997	991	13.12	1.14	0.75	0.86
9	E	997	991	13.11	1.14	0.75	0.86
10	E	545	542	0.08	1.11	0.75	0.86
10	E	545	542	0.08	1.12	0.75	0.86
11	E	332	330	0.07	1.95	0.75	0.86
11	E	332	330	0.07	1.95	0.75	0.86
12	E	123	123	6.39	4.12	0.75	0.86
12	E	123	123	6.39	4.12	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.504
H2	0.000	0.000	1.617
C3	0.000	1.412	0.058
C4	1.223	-0.706	0.058
C5	-1.223	-0.706	0.058
N6	0.000	2.535	-0.271
N7	2.196	-1.268	-0.271
N8	-2.196	-1.268	-0.271

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.1138	1.4802	1.4802	1.4802	2.6511	2.6511	2.6511
H2	1.1138		2.1032	2.1032	2.1032	3.1614	3.1614	3.1614
C3	1.4802	2.1032		2.4451	2.4451	1.1710	3.4798	3.4798
C4	1.4802	2.1032	2.4451		2.4451	3.4798	1.1710	3.4798
C5	1.4802	2.1032	2.4451	2.4451		3.4798	3.4798	1.1710
N6	2.6511	3.1614	1.1710	3.4798	3.4798		4.3915	4.3915
N7	2.6511	3.1614	3.4798	1.1710	3.4798	4.3915		4.3915
N8	2.6511	3.1614	3.4798	3.4798	1.1710	4.3915	4.3915

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.828	C1	C4	N7	178.828
C1	C5	N8	178.828	H2	C1	C3	107.507
H2	C1	C4	107.507	H2	C1	C5	107.507
C3	C1	C4	111.362	C3	C1	C5	111.362
C4	C1	C5	111.362

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

using model chemistry: PBEPBE/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	1.176
2	H	0.002
3	C	-0.181
4	C	-0.181
5	C	-0.181
6	N	-0.212
7	N	-0.212
8	N	-0.212

<r²>	204.837
(<r²>)^1/2	14.312

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

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

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