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	hartrees
Energy at 0K	-316.954921
Energy at 298.15K
HF Energy	-316.954921
Nuclear repulsion energy	214.038773

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	3034	2918	15.30	84.14	0.09	0.17
2	A₁	2408	2316	0.06	175.34	0.04	0.07
3	A₁	846	813	3.99	6.81	0.06	0.12
4	A₁	580	558	0.66	5.09	0.00	0.00
5	A₁	169	162	24.64	1.85	0.66	0.80
6	A₂	363	349	0.00	0.00	0.75	0.86
7	E	2403	2311	0.41	31.11	0.75	0.86
7	E	2403	2311	0.41	31.09	0.75	0.86
8	E	1283	1234	2.95	2.44	0.75	0.86
8	E	1283	1234	2.95	2.43	0.75	0.86
9	E	1043	1003	15.74	0.93	0.75	0.86
9	E	1043	1003	15.74	0.94	0.75	0.86
10	E	583	560	0.05	1.36	0.75	0.86
10	E	583	560	0.05	1.39	0.75	0.86
11	E	362	348	0.31	2.01	0.75	0.86
11	E	362	348	0.31	2.01	0.75	0.86
12	E	133	128	7.62	3.57	0.75	0.86
12	E	133	128	7.62	3.59	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.496
H2	0.000	0.000	1.594
C3	0.000	1.399	0.055
C4	1.212	-0.700	0.055
C5	-1.212	-0.700	0.055
N6	0.000	2.500	-0.265
N7	2.165	-1.250	-0.265
N8	-2.165	-1.250	-0.265

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0982	1.4670	1.4670	1.4670	2.6130	2.6130	2.6130
H2	1.0982		2.0799	2.0799	2.0799	3.1153	3.1153	3.1153
C3	1.4670	2.0799		2.4235	2.4235	1.1462	3.4362	3.4362
C4	1.4670	2.0799	2.4235		2.4235	3.4362	1.1462	3.4362
C5	1.4670	2.0799	2.4235	2.4235		3.4362	3.4362	1.1462
N6	2.6130	3.1153	1.1462	3.4362	3.4362		4.3299	4.3299
N7	2.6130	3.1153	3.4362	1.1462	3.4362	4.3299		4.3299
N8	2.6130	3.1153	3.4362	3.4362	1.1462	4.3299	4.3299

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.740	C1	C4	N7	178.740
C1	C5	N8	178.740	H2	C1	C3	107.480
H2	C1	C4	107.480	H2	C1	C5	107.480
C3	C1	C4	111.387	C3	C1	C5	111.387
C4	C1	C5	111.387

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

using model chemistry: HSEh1PBE/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	0.629
2	H	0.188
3	C	0.167
4	C	0.167
5	C	0.167
6	N	-0.439
7	N	-0.439
8	N	-0.439

	x	y	z	Total
	0.000	0.000	2.761	2.761
CHELPG
AIM
ESP

<r²>	200.114
(<r²>)^1/2	14.146

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

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

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