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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" 19 -1189 -6373
H2ONH3 Water Ammonia Dimer 15 A" 28 -1189 -4235
H2ONH3 Water Ammonia Dimer 15 A" 28 -1189 -4235
C6H8 3-Methylenecyclopentene 36 A 12 364 3159
C6H8 3-Methylenecyclopentene 36 A 12 364 3138
C6H8 3-Methylenecyclopentene 36 A 12 364 3138
C4H6O Cyclobutanone 20 B1 15 168 1102
C6H10 2-Hexyne 42 A" 13 -126 -941
C4H9NO Propanamide, 2-methyl- 38 A 97 908 940
C4H9NO Propanamide, 2-methyl- 38 A 97 908 940
C4H9NO Propanamide, 2-methyl- 38 A 97 908 939
C4H6O Cyclobutanone 20 B1 19 168 879
C6H10 2-Hexyne 42 A 14 -126 -877
C6H10 2-Hexyne 42 A 14 -126 -877
MgOH magnesium hydroxide 3 A' 83 -678 -814
MgOH magnesium hydroxide 3 A' 85 -678 -801
MgOH magnesium hydroxide 3 A' 85 -678 -801
C6H5CH3 toluene 39 A" 16 -130 -790
N(CH3)2CONH2 Urea, N,N-dimethyl- 36 A 44 -326 -737
N(CH3)2CONH2 Urea, N,N-dimethyl- 36 A 44 -326 -737
N(CH3)2CONH2 Urea, N,N-dimethyl- 36 A 44 -326 -737
CHONH2 formamide 12 A" 108 756 698
CHONH2 formamide 12 A" 108 756 698
CHONH2 formamide 12 A" 109 756 695
CHONH2 formamide 12 A" 109 756 692
C3H6O2 1,3-Dioxolane 27 B 19 102 545
C3H6O2 1,3-Dioxolane 27 A 19 102 545
C3H6O2 1,3-Dioxolane 27 A 19 102 545
CH3NO2 Methane, nitro- 15 A" 20 -97 -495
CH2CHCONH2 Acrylamide 23 A 180 -879 -488
CH2CHCONH2 Acrylamide 23 A 181 -879 -487
CH2CHCONH2 Acrylamide 23 A 181 -879 -487
CH3NO2 Methane, nitro- 15 A" 22 -97 -449
CH3NO2 Methane, nitro- 15 A" 22 -97 -449
C6H5CH3 toluene 39 A" 33 -130 -398
C6H5CH3 toluene 39 A" 33 -130 -398
CH3CONH2 Acetamide 20 A 224 -588 -263
CH3CONH2 Acetamide 20 A 224 -588 -263
CH3CONH2 Acetamide 20 A 224 -587 -262
CH3CONH2 Acetamide 20 A 224 -587 -262
CH3CONH2 Acetamide 20 A 229 -588 -257
CH3CONH2 Acetamide 20 A 229 -587 -257
C3H7NO Propanamide 29 A 223 -502 -225
C4H9NO Butanamide 36 A 239 -521 -218
C4H9NO Butanamide 36 A 239 -521 -218
C4H9NO Butanamide 36 A 239 -521 -218
C3H7NO Propanamide 29 A 230 -502 -218
C3H7NO Propanamide 29 A 230 -502 -218
C5H12O Propane, 2-methoxy-2-methyl- 48 A" 30 50 165
CH3COCH2CH3 2-Butanone 33 A" 31 51 165
CH3COCH2CH3 2-Butanone 33 A" 31 51 165
C5H10O Oxetane, 3,3-dimethyl- 24 A' 46 -76 -164
CH3COCH2CH3 2-Butanone 33 A" 31 51 163
CH3S thiomethoxy 9 A 614 980 160
CH3S thiomethoxy 9 A 614 980 160
C5H10O Oxetane, 3,3-dimethyl- 24 A' 48 -76 -159
CH3S thiomethoxy 9 A 631 980 155
CH3COCH2CH3 2-Butanone 33 A" 31 47 154
CH3COCH2CH3 2-Butanone 33 A" 31 47 154
C5H12O Propane, 2-methoxy-2-methyl- 48 A 32 50 153
C5H12O Propane, 2-methoxy-2-methyl- 48 A 32 50 153
CH3COCH2CH3 2-Butanone 33 A" 31 47 152
C5H10O Oxetane, 3,3-dimethyl- 24 A' 51 -76 -150
C5H8O Furan, 2,3-dihydro-5-methyl- 36 A 75 -105 -141
C5H8O Furan, 2,3-dihydro-5-methyl- 36 A 76 -105 -139
C5H8O Furan, 2,3-dihydro-5-methyl- 36 A 76 -105 -139
NH2CSNH2 Thiourea 9 A 234 -294 -126
NH2CSNH2 Thiourea 9 A 234 -294 -126
NH2CSNH2 Thiourea 9 A 234 -294 -125
CH3COCH3 Acetone 12 A2 51 63 124
ONNO NO dimer 4 Au 27 32 120
ONNO NO dimer 4 Au 27 32 118
ONNO NO dimer 4 Au 27 32 118
CH3COCH3 Acetone 12 A2 54 63 117
CH3COCH3 Acetone 12 A2 54 63 117
CH3COCH3 Acetone 12 A2 51 59 116
CH3COCH3 Acetone 12 A2 54 59 110
CH3COCH3 Acetone 12 A2 54 59 110
CH3CONH2 Acetamide 21 A 47 -42 -90
CH3CONH2 Acetamide 21 A 47 -42 -90
CH3CONH2 Acetamide 21 A 47 -42 -90
C5H5NO 2(3H)-Pyridinone 30 A 38 -27 -72
C5H5NO 2(3H)-Pyridinone 30 A 38 -27 -72
C5H5NO 2(3H)-Pyridinone 30 A 38 -27 -72
NH3NH3 Ammonia Dimer 18 A 47 -31 -66
CH3CONH2 Acetamide 21 A 47 -30 -63
CH3CONH2 Acetamide 21 A 47 -30 -63
CH3CONH2 Acetamide 21 A 47 -30 -63
C5H7N 1H-Pyrrole, 1-methyl- 33 A 86 -50 -57
C5H7N 1H-Pyrrole, 1-methyl- 33 A 86 -50 -57
C5H7N 1H-Pyrrole, 1-methyl- 33 A 87 -50 -57
NH3NH3 Ammonia Dimer 18 Bu 55 -31 -56
NH3NH3 Ammonia Dimer 18 A 61 -31 -51
C2H4N2S2 Ethanedithioamide 24 A 15 7 50
C2H4N2S2 Ethanedithioamide 24 A 15 7 49
C6H12 2-Butene, 2,3-dimethyl- 13 A 92 -39 -43
C6H12 2-Butene, 2,3-dimethyl- 13 A 92 -39 -43
C6H12 2-Butene, 2,3-dimethyl- 13 A 92 -39 -43
C2H3OC2H5 Ethene, ethoxy- 33 A 51 -20 -39
C2H3OC2H5 Ethene, ethoxy- 33 A 51 -20 -39
C2H3OC2H5 Ethene, ethoxy- 33 A 51 -20 -39
C5H11 2-Methylbut-2-yl radical 42 A 49 -19 -38
C5H11 2-Methylbut-2-yl radical 42 A 49 -19 -38
C5H11 2-Methylbut-2-yl radical 42 A 50 -19 -38
C2H5 Ethyl radical 15 A" 166 -57 -34
C2H5 Ethyl radical 15 A" 166 -57 -34
C3H5Cl3 Propane, 1,2,3-trichloro- 27 A" 17 6 34
CH2CHCONH2 Acrylamide 24 A 101 34 34
CH2CHCONH2 Acrylamide 24 A 102 34 34
CH2CHCONH2 Acrylamide 24 A 102 34 34
C3H5Cl3 Propane, 1,2,3-trichloro- 27 A" 18 6 33
C3H5Cl3 Propane, 1,2,3-trichloro- 27 A" 18 6 33
BeOH beryllium hydroxide 3 A' 347 -114 -33
C4H8O2 Ethyl acetate 36 A" 51 16 32
C4H8O2 Ethyl acetate 36 A" 51 16 32
BeOH beryllium hydroxide 3 A' 347 -110 -32
C4H8O2 Ethyl acetate 36 A" 51 16 32
BeOH beryllium hydroxide 3 A' 363 -114 -31
BeOH beryllium hydroxide 3 A' 363 -114 -31
BeOH beryllium hydroxide 3 A' 363 -110 -30
BeOH beryllium hydroxide 3 A' 363 -110 -30
NH3NH3 Ammonia Dimer 17 Au 86 -24 -28
C4H10O Propane, 2-methoxy- 39 A 52 14 27
C4H10O Propane, 2-methoxy- 39 A 54 14 26
C4H10O Propane, 2-methoxy- 39 A 54 14 26
CH3OOH Methyl peroxide 15 A 201 -53 -26
CH3OOH Methyl peroxide 15 A 201 -53 -26
CH3OOH Methyl peroxide 15 A 203 -53 -26
C2H5 Ethyl radical 9 A' 459 -105 -23
C2H5 Ethyl radical 9 A' 460 -105 -23
C3H7 n-Propyl radical 24 A 150 -34 -23
C3H7 n-Propyl radical 24 A 150 -34 -23
C3H7 n-Propyl radical 24 A 153 -34 -22
C4H10O2 1,1-Dimethoxyethane 42 A 37 -8 -22
C4H10O2 1,1-Dimethoxyethane 42 A 37 -8 -22
ClOO chloroperoxy radical 2 A' 714 -157 -22
ClOO chloroperoxy radical 2 A' 714 -157 -22
C4H10O2 1,1-Dimethoxyethane 42 A" 38 -8 -22
ClOO chloroperoxy radical 2 A' 715 -157 -22
C2H3NO3 Oxamic acid 20 A" 333 64 19
C2H3NO3 Oxamic acid 20 A" 333 64 19
C3H6O Oxetane 18 B1 90 17 19
C4H7NO Oxazole, 4,5-dihydro-2-methyl- 33 A" 87 16 19
C3H6O Oxetane 18 B1 91 17 19
C3H6O Oxetane 18 B1 91 17 19
C4H7NO Oxazole, 4,5-dihydro-2-methyl- 33 A 88 16 18
C4H7NO Oxazole, 4,5-dihydro-2-methyl- 33 A 88 16 18
CH2CH(CH3)2 Isobutyl radical 33 A" 157 -28 -18
CH2CH(CH3)2 Isobutyl radical 33 A 157 -28 -18
CH2CH(CH3)2 Isobutyl radical 33 A 157 -28 -18
C6H12 2-Pentene, 3-methyl-, (E)- 48 A 58 -10 -18
C6H12 2-Pentene, 3-methyl-, (E)- 48 A 58 -10 -18
C6H12 2-Pentene, 3-methyl-, (E)- 48 A 59 -10 -18
B2Cl4 Diboron tetrachloride 4 B1 27 -5 -18
B2Cl4 Diboron tetrachloride 4 B1 27 -5 -18
B2Cl4 Diboron tetrachloride 4 B1 27 -5 -18
C3H7 n-Propyl radical 21 A 478 -82 -17
C3H7 n-Propyl radical 21 A 478 -82 -17
C3H7 n-Propyl radical 21 A 485 -82 -17
C3H6S Thietane 14 A' 129 -21 -16
C3H6S Thietane 14 A' 129 -21 -16
C3H6S Thietane 14 A' 129 -21 -16
C3H4O 2-Propyn-1-ol 18 A" 261 -41 -16
C3H4O 2-Propyn-1-ol 18 A" 261 -41 -16
C3H4O 2-Propyn-1-ol 18 A" 262 -41 -16
CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 30 A" 107 -17 -16
CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 30 A" 107 -17 -16
CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 30 A" 108 -17 -15
H2OH2O water dimer 11 A 141 -20 -14
H2OH2O water dimer 11 A" 142 -20 -14
H2OH2O water dimer 11 A" 142 -20 -14
H2OH2O water dimer 11 A 143 -20 -14
C3H7 Isopropyl radical 11 A' 473 -67 -14
C3H7 Isopropyl radical 11 A 473 -67 -14
C3H7 Isopropyl radical 11 A 473 -67 -14
C4H8O Furan, tetrahydro- 33 A 68 -9 -14
C4H8O Furan, tetrahydro- 33 A 68 -9 -14
C5H8 Cyclobutane, methylene- 19 A' 98 -13 -13
C5H8 Cyclobutane, methylene- 19 A' 98 -13 -13
C5H8 Cyclobutane, methylene- 19 A' 99 -13 -13
C5H12S Propane, 2-methyl-2-(methylthio)- 48 A" 51 7 13
C4H8O Furan, tetrahydro- 33 B 71 -9 -13
CH2C(CH3)OCH3 1-Propene, 2-methoxy- 33 A 66 -8 -13
CH2C(CH3)OCH3 1-Propene, 2-methoxy- 33 A 66 -8 -13
CH2C(CH3)OCH3 1-Propene, 2-methoxy- 33 A 66 -8 -13
C5H12S Propane, 2-methyl-2-(methylthio)- 48 A 53 7 13
C5H12S Propane, 2-methyl-2-(methylthio)- 48 A 53 7 13
C3H6O 2-Propen-1-ol 23 A 287 -36 -13
C3H6O 2-Propen-1-ol 23 A 287 -36 -13
C3H6O 2-Propen-1-ol 23 A 287 -36 -13
C2H4N4 1H-Tetrazole, 1-methyl- 24 A" 55 -7 -13
C2H4N4 1H-Tetrazole, 1-methyl- 24 A" 55 -7 -13
C2H4N4 1H-Tetrazole, 1-methyl- 24 A" 55 -7 -13
CH2OH Hydroxymethyl radical 8 A 856 -104 -12
CH2OH Hydroxymethyl radical 8 A 856 -104 -12
CH2OH Hydroxymethyl radical 8 A 856 -104 -12
C5H8 Cyclopentene 18 A' 150 -18 -12
C5H8 Cyclopentene 18 A' 150 -18 -12
CH2OH Hydroxymethyl radical 9 A 412 -49 -12
CH2OH Hydroxymethyl radical 9 A 412 -49 -12
CH2OH Hydroxymethyl radical 9 A 412 -49 -12
C4H9NO Butanamide 39 A 26 -3 -12
C4H9NO Butanamide 39 A 26 -3 -12
C4H9NO Butanamide 39 A 26 -3 -12
CH5N3S Hydrazinecarbothioamide 24 A 105 12 12
CH5N3S Hydrazinecarbothioamide 24 A 105 12 12
CH5N3S Hydrazinecarbothioamide 24 A 105 12 12
CH3CHCH2CH3 2-Butyl radical 28 A 475 -56 -12
CH3CHCH2CH3 2-Butyl radical 28 A 475 -56 -12
C4H10O2 1,3-Butanediol 38 A 297 -35 -12
C4H10O2 1,3-Butanediol 38 A 297 -35 -12
CH3CHCH2CH3 2-Butyl radical 28 A 476 -56 -12
C4H10O2 1,3-Butanediol 38 A 298 -35 -12
N2H4 Hydrazine 7 A 474 -55 -12
N2H4 Hydrazine 7 A 474 -55 -12
N2H4 Hydrazine 7 A 474 -55 -12
C6H12 1-Butene, 2,3-dimethyl- 48 A 43 -5 -12
C6H12 1-Butene, 2,3-dimethyl- 48 A 43 -5 -12
C6H12 1-Butene, 2,3-dimethyl- 48 A 43 -5 -12
H2O2 Hydrogen peroxide 4 A 396 -45 -11
H2O2 Hydrogen peroxide 4 A 396 -45 -11
H2O2 Hydrogen peroxide 4 A 399 -45 -11
C5H10O 2-Butanone, 3-methyl- 41 A 142 -16 -11
C5H10O 2-Butanone, 3-methyl- 41 A 142 -16 -11
C5H10O 2-Butanone, 3-methyl- 41 A 142 -16 -11
C5H12O 1-Pentanol 44 A" 304 -34 -11
C5H12O 1-Pentanol 44 A" 305 -34 -11
C5H12O 1-Pentanol 44 A" 305 -34 -11
C3H7OH 1-Propanol 28 A" 303 -33 -11
C3H7OH 1-Propanol 28 A" 304 -33 -11
C3H7OH 1-Propanol 28 A" 304 -33 -11
C3H6N2 3-Aminopropionitrile 13 A' 906 -97 -11
C3H6N2 3-Aminopropionitrile 13 A' 907 -97 -11
C3H6N2 3-Aminopropionitrile 13 A' 907 -97 -11
C2H4N4 1H-Tetrazole, 5-methyl- 24 A" 88 -9 -11
CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 30 A" 127 -13 -11
CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 30 A" 127 -13 -11
CH3OH Methyl alcohol 12 A" 348 -37 -11
CH3OH Methyl alcohol 12 A" 348 -37 -11
CH3OH Methyl alcohol 12 A" 348 -37 -11
CH3OH Methyl alcohol 12 A" 348 -37 -11
CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 30 A" 128 -13 -11
NH2CN cyanamide 5 A' 690 -72 -10
NH2CN cyanamide 5 A' 690 -72 -10
NH2CN cyanamide 5 A' 690 -72 -10
C2H4N4 1H-Tetrazole, 5-methyl- 24 A 92 -9 -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" 307 -31 -10
C4H7NO Methacrylamide 28 A 426 -43 -10
C4H7NO Methacrylamide 28 A 426 -43 -10
C5H12O 1-Butanol, 3-methyl- 45 A" 309 -31 -10
C5H12O 1-Butanol, 3-methyl- 45 A" 309 -31 -10