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	hartrees
Energy at 0K	-316.890806
Energy at 298.15K
HF Energy	-316.890806
Nuclear repulsion energy	213.767718

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	3053	2927	10.23	82.50	0.13	0.24
2	A₁	2416	2315	0.02	116.93	0.06	0.11
3	A₁	851	816	5.46	6.45	0.12	0.21
4	A₁	583	559	0.28	3.24	0.00	0.01
5	A₁	170	163	21.35	2.82	0.71	0.83
6	A₂	370	355	0.00	0.00	0.75	0.86
7	E	2411	2311	0.60	33.83	0.75	0.86
7	E	2411	2311	0.60	33.83	0.75	0.86
8	E	1301	1247	2.15	3.06	0.75	0.86
8	E	1301	1247	2.15	3.06	0.75	0.86
9	E	1051	1008	18.80	1.79	0.75	0.86
9	E	1051	1008	18.80	1.79	0.75	0.86
10	E	588	564	0.00	2.89	0.75	0.86
10	E	588	564	0.00	2.89	0.75	0.86
11	E	368	353	0.14	3.90	0.75	0.86
11	E	368	353	0.14	3.90	0.75	0.86
12	E	134	129	7.00	5.17	0.75	0.86
12	E	134	129	7.00	5.17	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.500
H2	0.000	0.000	1.600
C3	0.000	1.399	0.057
C4	1.212	-0.700	0.057
C5	-1.212	-0.700	0.057
N6	0.000	2.502	-0.268
N7	2.166	-1.251	-0.268
N8	-2.166	-1.251	-0.268

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0995	1.4677	1.4677	1.4677	2.6170	2.6170	2.6170
H2	1.0995		2.0827	2.0827	2.0827	3.1222	3.1222	3.1222
C3	1.4677	2.0827		2.4236	2.4236	1.1494	3.4383	3.4383
C4	1.4677	2.0827	2.4236		2.4236	3.4383	1.1494	3.4383
C5	1.4677	2.0827	2.4236	2.4236		3.4383	3.4383	1.1494
N6	2.6170	3.1222	1.1494	3.4383	3.4383		4.3328	4.3328
N7	2.6170	3.1222	3.4383	1.1494	3.4383	4.3328		4.3328
N8	2.6170	3.1222	3.4383	3.4383	1.1494	4.3328	4.3328

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.895	C1	C4	N7	178.895
C1	C5	N8	178.895	H2	C1	C3	107.569
H2	C1	C4	107.569	H2	C1	C5	107.569
C3	C1	C4	111.305	C3	C1	C5	111.305
C4	C1	C5	111.305

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

using model chemistry: PBE1PBE/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	-0.401
2	H	0.363
3	C	0.229
4	C	0.229
5	C	0.229
6	N	-0.216
7	N	-0.216
8	N	-0.216

<r²>	200.104
(<r²>)^1/2	14.146

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

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