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	hartrees
Energy at 0K	-315.355849
Energy at 298.15K
HF Energy	-315.355849
Nuclear repulsion energy	214.456377

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	3236	2926	12.83	75.94	0.14	0.24
2	A₁	2639	2386	0.03	149.82	0.04	0.07
3	A₁	918	830	9.42	7.73	0.14	0.24
4	A₁	616	557	1.29	4.27	0.00	0.01
5	A₁	189	171	29.28	2.87	0.67	0.80
6	A₂	405	366	0.00	0.00	0.75	0.86
7	E	2636	2383	0.63	26.77	0.75	0.86
7	E	2636	2383	0.63	26.77	0.75	0.86
8	E	1422	1286	7.71	2.76	0.75	0.86
8	E	1422	1286	7.71	2.76	0.75	0.86
9	E	1112	1006	37.43	2.70	0.75	0.86
9	E	1112	1006	37.43	2.70	0.75	0.86
10	E	638	577	0.43	4.03	0.75	0.86
10	E	638	577	0.43	4.03	0.75	0.86
11	E	404	366	0.53	4.58	0.75	0.86
11	E	404	366	0.53	4.58	0.75	0.86
12	E	149	135	9.12	5.45	0.75	0.86
12	E	149	135	9.12	5.45	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.504
H2	0.000	0.000	1.590
C3	0.000	1.407	0.053
C4	1.219	-0.704	0.053
C5	-1.219	-0.704	0.053
N6	0.000	2.494	-0.265
N7	2.160	-1.247	-0.265
N8	-2.160	-1.247	-0.265

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.0858	1.4776	1.4776	1.4776	2.6096	2.6096	2.6096
H2	1.0858		2.0838	2.0838	2.0838	3.1077	3.1077	3.1077
C3	1.4776	2.0838		2.4371	2.4371	1.1322	3.4364	3.4364
C4	1.4776	2.0838	2.4371		2.4371	3.4364	1.1322	3.4364
C5	1.4776	2.0838	2.4371	2.4371		3.4364	3.4364	1.1322
N6	2.6096	3.1077	1.1322	3.4364	3.4364		4.3195	4.3195
N7	2.6096	3.1077	3.4364	1.1322	3.4364	4.3195		4.3195
N8	2.6096	3.1077	3.4364	3.4364	1.1322	4.3195	4.3195

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	178.505	C1	C4	N7	178.505
C1	C5	N8	178.505	H2	C1	C3	107.776
H2	C1	C4	107.776	H2	C1	C5	107.776
C3	C1	C4	111.112	C3	C1	C5	111.112
C4	C1	C5	111.112

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

using model chemistry: HF/6-31+G**

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	0.519
2	H	0.289
3	C	0.063
4	C	0.063
5	C	0.063
6	N	-0.333
7	N	-0.333
8	N	-0.333

	x	y	z	Total
	0.000	0.000	2.984	2.984
CHELPG
AIM
ESP

<r²>	200.638
(<r²>)^1/2	14.165

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

using model chemistry: HF/6-31+G**

States and conformations

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