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XIII.F.2. (III.B.7.b.) (IV.C.7.) (XVIII.B.2.)

Bad vibrational frequency predictions

Calculated frequencies that differ from experiment by more than 400 cm-1 or have a ratio with experiment outside of 0.7 to 1.2 are listed

Calculated vibrational frequencies ("theory" in table) are calculated at MP2/cc-pVTZ
Calculated values were scaled by 0.9495.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 167 54 0.676
C3H4O2 β–Propiolactone 21 A" 113 167 54 0.676
CH3CONH2 Acetamide 20 A 259 204 -55 1.271
CH3CONH2 Acetamide 20 A 259 204 -55 1.271
CH3COOH Acetic acid 18 A" 93 73 -20 1.271
CH3COOH Acetic acid 18 A" 93 74 -19 1.260
CH3COOH Acetic acid 18 A" 93 73 -20 1.271
CH3COOH Acetic acid 18 A" 93 74 -19 1.260
CH3OH Methyl alcohol 12 A" 200 294 94 0.681
CH3OH Methyl alcohol 12 A" 200 298 98 0.671
CH3OH Methyl alcohol 12 A" 200 294 94 0.681
CH3OH Methyl alcohol 12 A" 200 298 98 0.671
CH3COCH3 Acetone 12 A2 77 -14 -91 -5.420
C2H6O2S Dimethyl sulfone 20 B1 262 211 -51 1.241
C2H6O2S Dimethyl sulfone 20 B1 262 209 -53 1.253
C2H6O2S Dimethyl sulfone 20 B1 262 211 -51 1.241
C2H6O2S Dimethyl sulfone 20 B1 262 209 -53 1.253
HCN+ hydrogen cyanide cation 1 Σ 3050 3571 521 0.854
HCN+ hydrogen cyanide cation 2 Σ 1800 2717 917 0.663
CHONH2 formamide 12 A" 289 77 -212 3.762
CH3COCl Acetyl Chloride 15 A" 166 138 -28 1.203
CH3COCl Acetyl Chloride 15 A" 166 138 -28 1.203
C3F8 perfluoropropane 13 A2 276 217 -59 1.271
CH3COCH2CH3 2-Butanone 33 A" 87 -20 -107 -4.324
CH3COOCH3 methyl acetate 27 A" 110 42 -68 2.621
CH3COOCH3 methyl acetate 27 A" 110 44 -66 2.489
CH3COOCH3 methyl acetate 27 A" 110 42 -68 2.621
CH3COOCH3 methyl acetate 27 A" 110 44 -66 2.489
C6H4O2 parabenzoquinone 30 B3u 109 85 -23 1.273
C3H6O 2-Propen-1-ol 24 A 188 107 -81 1.754
C3H6O 2-Propen-1-ol 24 A 188 107 -81 1.757
C3H6O 2-Propen-1-ol 24 A 188 107 -81 1.754
C3H6O 2-Propen-1-ol 24 A 188 107 -81 1.757
C3H2N2 Malononitrile 6 A1 167 134 -33 1.249
C3H2N2 Malononitrile 6 A1 167 134 -33 1.250
C3H2N2 Malononitrile 6 A1 167 134 -33 1.249
C3H2N2 Malononitrile 6 A1 167 134 -33 1.250
C4H8O Furan, tetrahydro- 33 B 137 55 -82 2.499
C4H8O Furan, tetrahydro- 33 B 137 55 -82 2.499
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 157 -36 1.232
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 158 -35 1.222
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 157 -36 1.232
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 158 -35 1.222
C5H8 Cyclopentene 18 A' 254 172 -82 1.478
CH2NN diazomethane 6 B1 406 109 -297 3.722
CH2NN diazomethane 6 B1 406 122 -284 3.326
CH2NN diazomethane 6 B1 406 109 -297 3.722
CH2NN diazomethane 6 B1 406 122 -284 3.326
NH2CN cyanamide 5 A' 408 635 227 0.642
C4H6O2 2,3-Butanedione 9 Ag 614 503 -111 1.221
C4H6O2 2,3-Butanedione 13 Au 1111 918 -193 1.211
C4H6O2 2,3-Butanedione 21 Bg 240 115 -125 2.090
C2H3NO3 Oxamic acid 3 A' 2600 3444 844 0.755
C2H3NO3 Oxamic acid 15 A' 328 258 -70 1.273
C2H3NO3 Oxamic acid 16 A" 984 793 -191 1.241
C2H3NO3 Oxamic acid 17 A" 815 642 -173 1.269
C2H3NO3 Oxamic acid 18 A" 745 604 -141 1.234
C2H3NO3 Oxamic acid 21 A" 162 60 -102 2.696
HCNO fulminic acid 5 Π 224 -330 -554 -0.679
C3H6O Oxetane 23 B2 1228 1004 -224 1.224
C3H6O Oxetane 18 B1 90 -67 -156 -1.346
C3H6O Oxetane 12 A2 986 800 -186 1.233
C5H8 1,4-Pentadiene 16 A 137 288 151 0.476
C5H8 1,4-Pentadiene 17 A 102 83 -19 1.227
CH2D2 methane-d2 8 B2 2234 3049 815 0.733
CH2D2 methane-d2 6 B1 3013 2257 -756 1.335
CO+ carbon monoxide cation 1 Σ 2214 2729 515 0.811
CO+ carbon monoxide cation 1 Σ 2214 2729 515 0.811
CO+ carbon monoxide cation 1 Σ 2214 2729 515 0.811
CO+ carbon monoxide cation 1 Σ 2214 2729 515 0.811
C3H7N Cyclopropylamine 12 A' 989 821 -168 1.204
C3H7N Cyclopropylamine 12 A' 989 821 -168 1.204
CH3SSCH3 Disulfide, dimethyl 13 A 117 95 -22 1.235
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1667 -1303 1.781
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1404 -1525 2.087
C5H8O Methyl cyclopropyl ketone 6 A' 1725 1360 -365 1.269
C5H8O Methyl cyclopropyl ketone 7 A' 1458 1173 -285 1.243
C5H8O Methyl cyclopropyl ketone 8 A' 1441 1144 -297 1.260
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1006 -380 1.378
C5H8O Methyl cyclopropyl ketone 10 A' 1352 929 -423 1.456
C5H8O Methyl cyclopropyl ketone 11 A' 1201 890 -311 1.350
C5H8O Methyl cyclopropyl ketone 12 A' 1170 722 -448 1.621
C5H8O Methyl cyclopropyl ketone 13 A' 1096 354 -742 3.099
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3026 1998 0.340
C5H8O Methyl cyclopropyl ketone 31 A" 865 1391 526 0.622
C5H8O Methyl cyclopropyl ketone 33 A" 601 997 396 0.603
C5H8O Methyl cyclopropyl ketone 34 A" 265 570 305 0.465
C4N2 2-Butynedinitrile 3 Σg 692 571 -121 1.212
NaOH sodium hydroxide 3 Π 300 212 -88 1.415
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 338 -118 1.350
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 338 -118 1.350
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 338 -118 1.350
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 338 -118 1.350
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 123 -48 1.391
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 124 -47 1.382
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 123 -48 1.391
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 124 -47 1.382
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 211 67 0.681
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 212 68 0.680
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 211 67 0.681
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 212 68 0.680
CN Cyano radical 1 Σ 2069 2749 681 0.752
CN Cyano radical 1 Σ 2069 2749 681 0.752
CN Cyano radical 1 Σ 2069 2749 681 0.752
CN Cyano radical 1 Σ 2069 2749 681 0.752
C2H Ethynyl radical 2 Σ 1841 2392 551 0.769
C2H Ethynyl radical 3 Π 372 779 407 0.477
CH3 Methyl radical 2 A2" 606 457 -149 1.326
CH3 Methyl radical 2 A2" 606 457 -149 1.326
CH3 Methyl radical 2 A2" 606 457 -149 1.326
CH3 Methyl radical 2 A2" 606 457 -149 1.326
CH3OO methylperoxy radical 12 A" 170 123 -47 1.383
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 96 -262 3.717
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 96 -262 3.717
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 140 -124 1.880
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 140 -124 1.880
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 857 -279 1.325
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 857 -279 1.325
CH2OH Hydroxymethyl radical 9 A 234 417 183 0.561
CH2CHO Vinyloxy radical 10 A" 703 1028 325 0.684
CH2CHO Vinyloxy radical 12 A" 404 335 -69 1.205
C4H6 Methylenecyclopropane 17 B1 360 267 -93 1.350
C4H6 Methylenecyclopropane 17 B1 360 267 -93 1.347
C4H6 Methylenecyclopropane 17 B1 360 267 -93 1.350
C4H6 Methylenecyclopropane 17 B1 360 267 -93 1.347
C2Cl2+ dichloroacetylene cation 5 Πu 233 181 -52 1.286
O2+ diatomic oxygen cation 1 Σg 1906 1416 -490 1.346
O2+ diatomic oxygen cation 1 Σg 1906 1416 -490 1.346
O2+ diatomic oxygen cation 1 Σg 1906 1416 -490 1.346
O2+ diatomic oxygen cation 1 Σg 1906 1416 -490 1.346
D2O Deuterium oxide 1 A1 2671 3662 991 0.729
D2O Deuterium oxide 1 A1 2671 3662 991 0.729
D2O Deuterium oxide 3 B2 2788 3775 987 0.738
D2O Deuterium oxide 3 B2 2788 3775 987 0.738
AsH3+ Arsine cation 2 A1 452 679 227 0.665
BrF5 bromine pentafluoride 6 B2 281 232 -49 1.209
BrF5 bromine pentafluoride 6 B2 281 232 -49 1.209
PCl5 Phosphorus pentachloride 2 A1' 370 283 -87 1.308
NO Nitric oxide 1 Σ 1904 3174 1270 0.600
NO Nitric oxide 1 Σ 1904 3170 1265 0.601
NO Nitric oxide 1 Σ 1904 3174 1270 0.600
NO Nitric oxide 1 Σ 1904 3170 1265 0.601
O3 Ozone 3 B2 1042 2128 1086 0.490
O3 Ozone 3 B2 1042 2129 1087 0.489
O3 Ozone 3 B2 1042 2128 1086 0.490
O3 Ozone 3 B2 1042 2129 1087 0.489
FO Oxygen monofluoride 1 Σ 1053 2549 1496 0.413
FO Oxygen monofluoride 1 Σ 1053 2549 1496 0.413
N2O3 Dinitrogen trioxide 9 A" 63 160 97 0.394
N2O3 Dinitrogen trioxide 9 A" 63 160 97 0.395
N2O3 Dinitrogen trioxide 9 A" 63 160 97 0.394
N2O3 Dinitrogen trioxide 9 A" 63 160 97 0.395
N2O4 Dinitrogen tetroxide 9 B2u 265 193 -72 1.372
C3 carbon trimer 3 Πu 63 164 100 0.388
C3 carbon trimer 3 Πu 63 164 100 0.388
C3 carbon trimer 3 Πu 63 164 100 0.388
C3 carbon trimer 3 Πu 63 164 100 0.388
NO2 Nitrogen dioxide 3 B2 1618 4009 2391 0.404
NO2 Nitrogen dioxide 3 B2 1618 4003 2385 0.404
NO2 Nitrogen dioxide 3 B2 1618 4009 2391 0.404
NO2 Nitrogen dioxide 3 B2 1618 4003 2385 0.404
PS phosphorus sulfide 1 Σ 739 1542 803 0.479
NO3 Nitrogen trioxide 3 E' 1492 2276 783 0.656
NO3 Nitrogen trioxide 4 E' 360 699 339 0.515
SiH- silicon monohydride anion 1 Σ 2175 1786 -389 1.217
SiH- silicon monohydride anion 1 Σ 2175 1785 -390 1.218
SiH- silicon monohydride anion 1 Σ 2175 1786 -389 1.217
SiH- silicon monohydride anion 1 Σ 2175 1785 -390 1.218
SF5Cl sulfur chloropentafluoride 5 B1 625 476 -149 1.314
SF5Cl sulfur chloropentafluoride 7 B2 505 321 -184 1.574
SF5Cl sulfur chloropentafluoride 11 E 397 255 -142 1.554
SO+ sulfur monoxide cation 1 Σ 1360 3502 2142 0.388
AlO Aluminum monoxide 1 Σ 979 696 -284 1.408
FO2 Dioxygen monofluoride 1 A' 1487 2676 1189 0.556
FO2 Dioxygen monofluoride 2 A' 579 1243 664 0.466
FO2 Dioxygen monofluoride 3 A' 376 650 274 0.579
SCN thiocyanato radical 1 Σ 1942 2399 457 0.810
ClOO chloroperoxy radical 2 A' 414 1048 634 0.395
H2POH Phosphinous acid 9 A" 375 261 -114 1.437
ClOO chloroperoxy radical 3 A' 201 475 274 0.424
AsN Arsenic mononitride 1 Σ 1069 869 -200 1.230
NCO isocyanato radical 1 Σ 1921 2350 429 0.818
NCO isocyanato radical 1 Σ 1921 2350 429 0.818
NCO isocyanato radical 1 Σ 1921 2350 429 0.818
NCO isocyanato radical 1 Σ 1921 2350 429 0.818
Mg2 Magnesium diatomic 1 Σg 51 40 -11 1.282
Mg2 Magnesium diatomic 1 Σg 51 40 -11 1.282
Mg2 Magnesium diatomic 1 Σg 51 40 -11 1.282
Mg2 Magnesium diatomic 1 Σg 51 40 -11 1.282
ONONO Nitrosyl nitrite 9 B2 380 226 -154 1.679