Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Other names |
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Nitrosoethene; |
INChI | INChIKey | SMILES | IUPAC name |
---|---|---|---|
InChI=1S/C2H3NO/c1-2-3-4/h2H,1H2 | C=CN=O |
State | Conformation |
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1A' | CS |
Property | Value | Uncertainty | units | Reference | Comment |
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Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
---|---|---|---|---|---|---|---|---|---|
Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference | ||||
11 | A' | 490 | 1994Sak/UsaL536-549 | +-50 | |||||
15 | A" | 150 | 1994Sak/UsaL536-549 | +-20 |
A | B | C | reference | comment |
---|---|---|---|---|
1.75571 | 0.16917 | 0.15430 | 1994Sak/Usa:536-549 |
Product of moments of inertia | ||||
---|---|---|---|---|
104529.4 | amu3Å6 | 4.78637045529281E-115 | gm3 cm6 |
Point Group Cs
Description | Value | unc. | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
rHC | 1.070 | 1 | 5 | 1995Sak/Nis:518-524 | ||||
rCC | 1.335 | 1 | 2 | 1995Sak/Nis:518-524 | ||||
aHCC | 120 | 1 | 2 | 7 | 1995Sak/Nis:518-524 | |||
rNO | 1.220 | 3 | 4 | 1995Sak/Nis:518-524 | ||||
rCN | 1.439 | 0.010 | 2 | 3 | 1995Sak/Nis:518-524 | |||
aCCN | 117.1 | 1 | 1 | 2 | 3 | 1995Sak/Nis:518-524 | ||
aCNO | 112.65 | 1 | 2 | 3 | 4 | 1995Sak/Nis:518-524 |
Atom | x (Å) | y (Å) | z (Å) |
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Bond descriptions
Bond Type | Count |
---|---|
H-C | 3 |
C=C | 1 |
C-N | 1 |
N=O | 1 |
Atom 1 | Atom 2 |
---|---|
C1 | C2 |
C1 | H5 |
C1 | H6 |
C2 | N3 |
C2 | H7 |
N3 | O4 |
Energy (cm-1) | Degeneracy | reference | description |
---|---|---|---|
0 | 1 | 1A' |
State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
x | y | z | total | dipole | quadrupole | ||||||||
1 | 1 | 1A' | Cs | True | 2.670 | 0.748 | 2.770 | 1994Sak/Usa:536-549 | Cs | 2 | 3 |
State | Config | State description | Conf description | Exp. min. | Quadrupole (D Å) | Reference | comment | Point Group | Components | |||
---|---|---|---|---|---|---|---|---|---|---|---|---|
xx | yy | zz | dipole | quadrupole | ||||||||
1 | 1 | 1A' | Cs | True | Cs | 2 | 3 |
squib | reference | DOI |
---|---|---|
1994Sak/Usa:536-549 | T Sakaizumi, A Usami, H Satoh, O Ohashi, I Yamaguchi "Generation and Microwave Spectrum of trans-Nitrosoethylene, CH2=CH-NO" J. Mol. Spect. 164, 536-549 (1994) | 10.1006/jmsp.1994.1096 |
1995Sak/Nis:518-524 | T Sakaizumi, M Nishikawa, O Ohashi "Microwave Spectrum of trans-Nitrosoethylene-N15 and Pyrolysis Mechanism of Chloroacetaldehyde Oxime" J. Mol. Spect. 171, 518-524 (1995) | 10.1006/jmsp.1995.1138 |
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