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III.B.7.c. (XIII.F.3.)

Big Vibrational Anharmonicities

This page lists vibrational modes with which the diagonal anharmonicity magnitude, |xii|, is greater than 10% of the vibrational frequency, ωi.
So far we have calculated anharmonicities for HF/6-31G*.
Formula Name Mode Number Symmetry Frequency (cm-1) Anharmonicity (cm-1) Ratio (%)
H2ONH3 Water Ammonia Dimer 15 A" 28 -1189 -4235
C6H8 3-Methylenecyclopentene 36 ?a 12 364 3138
C4H9NO Propanamide, 2-methyl- 38 ?a 97 908 940
C4H6O Cyclobutanone 20 B1 19 168 879
C6H10 2-Hexyne 42 A" 14 -126 -877
MgOH magnesium hydroxide 3 A' 85 -678 -801
N(CH3)2CONH2 Urea, N,N-dimethyl- 36 ?a 44 -326 -737
CHONH2 formamide 12 A" 108 756 698
C3H6O2 1,3-Dioxolane 27 B 19 102 545
CH2CHCONH2 Acrylamide 23 A 181 -879 -487
CH3NO2 Methane, nitro- 15 A" 22 -97 -449
C6H5CH3 toluene 39 A" 33 -130 -398
CH3CONH2 Acetamide 20 A 224 -588 -263
C3H7NO Propanamide 29 A 223 -502 -225
C4H9NO Butanamide 36 ?a 239 -521 -218
C5H10O Oxetane, 3,3-dimethyl- 24 A' 46 -76 -164
CH3S thiomethoxy 9 ?a 614 980 160
CH3COCH2CH3 2-Butanone 33 A" 31 47 154
C5H12O Propane, 2-methoxy-2-methyl- 48 A" 32 50 153
C5H8O Furan, 2,3-dihydro-5-methyl- 36 ?a 76 -105 -139
NH2CSNH2 Thiourea 9 A 234 -294 -126
ONNO NO dimer 4 Au 27 32 118
CH3COCH3 Acetone 12 A2 54 59 110
CH3CONH2 Acetamide 21 A 47 -42 -90
C5H5NO 2(3H)-Pyridinone 30 A 38 -27 -72
C5H7N 1H-Pyrrole, 1-methyl- 33 A 86 -50 -57
NH3NH3 Ammonia Dimer 18 Bu 61 -31 -51
C2H4N2S2 Ethanedithioamide 24 A 15 7 50
C6H12 2-Butene, 2,3-dimethyl- 13 A 92 -39 -43
C2H3OC2H5 Ethene, ethoxy- 33 A 51 -20 -39
C5H11 2-Methylbut-2-yl radical 42 ?a 49 -19 -38
C2H5 Ethyl radical 15 A" 166 -57 -34
CH2CHCONH2 Acrylamide 24 A 102 34 34
C3H5Cl3 Propane, 1,2,3-trichloro- 27 A" 18 6 33
C4H8O2 Ethyl acetate 36 A" 51 16 32
BeOH beryllium hydroxide 3 A' 363 -114 -31
C4H10O Propane, 2-methoxy- 39 ?a 54 14 26
CH3OOH Methyl peroxide 15 A 201 -53 -26
C2H5 Ethyl radical 9 A' 459 -105 -23
C3H7 n-Propyl radical 24 ?a 150 -34 -23
C4H10O2 1,1-Dimethoxyethane 42 A" 37 -8 -22
ClOO chloroperoxy radical 2 A' 714 -157 -22
C2H3NO3 Oxamic acid 20 A" 333 64 19
C3H6O Oxetane 18 B1 91 17 19
C4H7NO Oxazole, 4,5-dihydro-2-methyl- 33 A" 88 16 18
CH2CH(CH3)2 Isobutyl radical 33 A" 157 -28 -18
C6H12 2-Pentene, 3-methyl-, (E)- 48 ?a 58 -10 -18
C3H7 n-Propyl radical 21 ?a 478 -82 -17
C3H6S Thietane 14 A' 129 -21 -16
C3H4O 2-Propyn-1-ol 18 A" 261 -41 -16
CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 30 A" 107 -17 -16
H2OH2O water dimer 11 A" 143 -20 -14
C3H7 Isopropyl radical 11 A' 473 -67 -14
C4H8O Furan, tetrahydro- 33 B 68 -9 -14
C5H8 Cyclobutane, methylene- 19 A' 98 -13 -13
CH2C(CH3)OCH3 1-Propene, 2-methoxy- 33 A 66 -8 -13
C5H12S Propane, 2-methyl-2-(methylthio)- 48 A" 53 7 13
C3H6O 2-Propen-1-ol 23 A 287 -36 -13
C2H4N4 1H-Tetrazole, 1-methyl- 24 A" 55 -7 -13
CH2OH Hydroxymethyl radical 8 A 856 -104 -12
C5H8 Cyclopentene 18 A' 150 -18 -12
CH2OH Hydroxymethyl radical 9 A 412 -49 -12
C4H9NO Butanamide 39 ?a 26 -3 -12
CH5N3S Hydrazinecarbothioamide 24 A 105 12 12
CH3CHCH2CH3 2-Butyl radical 28 ?a 475 -56 -12
C4H10O2 1,3-Butanediol 38 A 297 -35 -12
N2H4 Hydrazine 7 A 474 -55 -12
C6H12 1-Butene, 2,3-dimethyl- 48 ?a 43 -5 -12
H2O2 Hydrogen peroxide 4 A 396 -45 -11
C5H10O 2-Butanone, 3-methyl- 41 ?a 142 -16 -11
C5H12O 1-Pentanol 44 A" 305 -34 -11
C3H7OH 1-Propanol 28 A" 304 -33 -11
C3H6N2 3-Aminopropionitrile 13 A' 907 -97 -11
CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 30 A" 127 -13 -11
CH3OH Methyl alcohol 12 A" 348 -37 -11
NH2CN cyanamide 5 A' 690 -72 -10
C2H4N4 1H-Tetrazole, 5-methyl- 24 A" 92 -9 -10
C4H7NO Methacrylamide 28 A 426 -43 -10
C5H12O 1-Butanol, 3-methyl- 45 A" 309 -31 -10