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	hartrees
Energy at 0K	-316.947723
Energy at 298.15K
HF Energy	-316.947723
Nuclear repulsion energy	214.062891

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	3031	3031	15.20	82.84	0.09	0.17
2	A₁	2409	2409	0.06	171.58	0.04	0.07
3	A₁	846	846	4.03	6.87	0.06	0.12
4	A₁	580	580	0.67	4.98	0.00	0.00
5	A₁	169	169	24.88	1.89	0.67	0.80
6	A₂	365	365	0.00	0.00	0.75	0.86
7	E	2403	2403	0.41	31.19	0.75	0.86
7	E	2403	2403	0.41	31.22	0.75	0.86
8	E	1282	1282	3.06	2.40	0.75	0.86
8	E	1282	1282	3.06	2.41	0.75	0.86
9	E	1042	1042	15.76	0.96	0.75	0.86
9	E	1042	1042	15.76	0.97	0.75	0.86
10	E	584	584	0.06	1.56	0.75	0.86
10	E	584	584	0.06	1.57	0.75	0.86
11	E	364	364	0.31	2.15	0.75	0.86
11	E	364	364	0.31	2.15	0.75	0.86
12	E	134	134	7.66	3.69	0.75	0.86
12	E	134	134	7.66	3.70	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.497
H2	0.000	0.000	1.596
C3	0.000	1.399	0.055
C4	1.211	-0.699	0.055
C5	-1.211	-0.699	0.055
N6	0.000	2.499	-0.265
N7	2.164	-1.250	-0.265
N8	-2.164	-1.250	-0.265

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0984	1.4670	1.4670	1.4670	2.6130	2.6130	2.6130
H2	1.0984		2.0809	2.0809	2.0809	3.1160	3.1160	3.1160
C3	1.4670	2.0809		2.4228	2.4228	1.1461	3.4353	3.4353
C4	1.4670	2.0809	2.4228		2.4228	3.4353	1.1461	3.4353
C5	1.4670	2.0809	2.4228	2.4228		3.4353	3.4353	1.1461
N6	2.6130	3.1160	1.1461	3.4353	3.4353		4.3287	4.3287
N7	2.6130	3.1160	3.4353	1.1461	3.4353	4.3287		4.3287
N8	2.6130	3.1160	3.4353	3.4353	1.1461	4.3287	4.3287

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.694	C1	C4	N7	178.694
C1	C5	N8	178.694	H2	C1	C3	107.543
H2	C1	C4	107.543	H2	C1	C5	107.543
C3	C1	C4	111.329	C3	C1	C5	111.329
C4	C1	C5	111.329

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

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

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	0.194
2	H	0.203
3	C	0.931
4	C	0.931
5	C	0.931
6	N	-1.064
7	N	-1.064
8	N	-1.064

	x	y	z	Total
	0.000	0.000	2.771	2.771
CHELPG
AIM
ESP

<r²>	200.057
(<r²>)^1/2	14.144

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

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

States and conformations

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