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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 HF/3-21G*
Calculated values were scaled by 0.9026.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 325 125 0.616
CH3OH Methyl alcohol 12 A" 200 325 125 0.615
C2H6O2S Dimethyl sulfone 20 B1 262 216 -46 1.211
CH3CONH2 Acetamide 20 A 259 404 145 0.641
CH3OH Methyl alcohol 12 A" 200 325 125 0.616
CH3OH Methyl alcohol 12 A" 200 325 125 0.615
CHONH2 formamide 12 A" 289 495 206 0.584
CBr2F2 Methane, dibromodifluoro- 3 A1 140 331 191 0.423
CH3NO2 Methane, nitro- 11 A" 1583 3021 1438 0.524
C3F8 perfluoropropane 13 A2 276 205 -71 1.347
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 517 -115 1.222
CH3COCH2CH3 2-Butanone 33 A" 87 51 -36 1.710
C5H12 Pentane 23 A2 131 105 -26 1.243
C3H6O 2-Propen-1-ol 24 A 188 93 -95 2.016
C2H2O2 Ethanedial 7 Au 127 189 62 0.671
C3H6O 2-Propen-1-ol 22 A 377 308 -70 1.226
C4H8O Furan, tetrahydro- 17 A 286 237 -49 1.205
C3H6O3 1,3,5-Trioxane 20 E 307 243 -64 1.265
C3H6O3 1,3,5-Trioxane 7 A1 476 378 -98 1.259
C4H8O2 1,4-Dioxane 19 Au 288 219 -69 1.314
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 159 -34 1.212
C5H8 Cyclopentene 18 A' 254 114 -140 2.221
C4H8 cyclobutane 6 A1 199 153 -46 1.303
C2H2N4 sym-tetrazine 13 B2u 883 630 -253 1.402
C2H2N4 sym-tetrazine 18 B3u 254 389 135 0.653
CH2NN diazomethane 6 B1 406 580 174 0.700
C4H6O2 2,3-Butanedione 16 Au 48 70 22 0.681
C4H6O2 2,3-Butanedione 21 Bg 240 99 -141 2.414
C2N2 Cyanogen 4 Πg 503 728 225 0.691
C3H6O Oxetane 7 A1 1018 844 -174 1.206
C3H6O Oxetane 23 B2 1228 974 -254 1.261
C2H3NO3 Oxamic acid 3 A' 2600 3413 813 0.762
C2H3NO3 Oxamic acid 15 A' 328 266 -62 1.233
C2H3NO3 Oxamic acid 17 A" 815 679 -136 1.200
C2H3NO3 Oxamic acid 18 A" 745 605 -140 1.231
C2H3NO3 Oxamic acid 21 A" 162 102 -60 1.588
C3O2 Carbon suboxide 7 Πu 61 139 78 0.440
HCNO fulminic acid 3 Σ 1254 726 -528 1.727
HCNO fulminic acid 4 Π 537 796 258 0.675
HCNO fulminic acid 5 Π 224 480 256 0.467
Zn(CH3)2 dimethyl zinc 11 E' 134 -52 -186 -2.571
C5H8 1,4-Pentadiene 16 A 137 303 166 0.452
C5H8 1,4-Pentadiene 17 A 102 82 -20 1.248
C6H10 1,5-Hexadiene 14 Ag 351 264 -87 1.328
C6H10 1,5-Hexadiene 29 Bg 264 153 -111 1.725
COBr2 Carbonic dibromide 4 B1 757 524 -233 1.443
COBr2 Carbonic dibromide 6 B2 512 351 -161 1.457
CH2D2 methane-d2 6 B1 3013 2191 -822 1.375
CH2D2 methane-d2 8 B2 2234 2960 726 0.755
C2F2 difluoroacetylene 4 Πg 270 460 190 0.587
C4H6 Cyclobutene 7 A1 1113 925 -188 1.204
CH3SSCH3 Disulfide, dimethyl 13 A 117 97 -20 1.201
LiOH lithium hydroxide 3 Π 257 421 164 0.609
C4N2 2-Butynedinitrile 6 Πg 504 889 385 0.567
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 224 80 0.644
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 224 80 0.643
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 224 80 0.644
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 224 80 0.643
CaO Calcium monoxide 1 Σ 732 505 -227 1.449
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 360 -96 1.268
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 360 -96 1.267
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 360 -96 1.268
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 360 -96 1.267
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 116 -55 1.475
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 116 -55 1.468
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 116 -55 1.475
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 116 -55 1.468
C2H5 Ethyl radical 9 A' 528 395 -133 1.337
CN Cyano radical 1 Σ 2069 1638 -431 1.263
C2H+ Ethynyl cation 3 Π 550 853 304 0.644
CH3OO methylperoxy radical 7 A' 902 689 -213 1.310
CH3 Methyl radical 2 A2" 606 382 -224 1.586
CH3 Methyl radical 2 A2" 606 382 -224 1.586
CH3 Methyl radical 2 A2" 606 382 -224 1.586
CH3 Methyl radical 2 A2" 606 382 -224 1.586
CH2OH Hydroxymethyl radical 9 A 234 350 116 0.668
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 847 -289 1.341
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 127 -137 2.076
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 89 -269 4.001
C6H8 1,3,5-Hexatriene, (Z)- 36 B2 243 356 113 0.682
OH- hydroxide anion 1 Σ 3738 2636 -1103 1.418
CCl carbon monochloride 1 Σ 877 673 -204 1.303
OH+ hydoxyl cation 1 Σ 3113 2627 -486 1.185
OH Hydroxyl radical 1 Σ 3738 3255 -483 1.148
CH2CHO Vinyloxy radical 11 A" 557 814 257 0.684
HO2 Hydroperoxy radical 3 A' 1098 760 -337 1.443
BF3+ boron trifluoride cation 4 E' 411 342 -69 1.202
HClO4 perchloric acid 12 A" 191 98 -93 1.945
NH3 Ammonia 2 A1 950 772 -178 1.231
C2Cl2+ dichloroacetylene cation 4 Πg 318 540 222 0.589
C2Cl2 dichloroacetylene 4 Πg 333 595 262 0.560
HF Hydrogen fluoride 1 Σ 4138 3664 -475 1.130
FOOF Perfluoroperoxide 2 A 630 952 322 0.662
FOOF Perfluoroperoxide 4 A 202 123 -79 1.636
FOOF Perfluoroperoxide 5 B 614 1074 460 0.572
HNO2 Nitrous acid 6 A" 543 448 -95 1.212
FNO3 Fluorine nitrate 9 A" 152 110 -42 1.376
HN3 hydrogen azide 4 A' 1151 832 -318 1.382
BeF2 Beryllium fluoride 3 Πu 343 259 -84 1.325
FNO3 Fluorine nitrate 1 A' 1759 1345 -414 1.308
O3 Ozone 2 A1 705 558 -147 1.263
O3 Ozone 3 B2 1042 711 -331 1.466
AsH3+ Arsine cation 2 A1 452 717 265 0.630
N2O3 Dinitrogen trioxide 6 A' 241 378 137 0.638
N2O3 Dinitrogen trioxide 9 A" 63 144 81 0.438
N2O Nitrous oxide 2 Σ 1285 739 -546 1.738
N2O Nitrous oxide 3 Π 589 481 -108 1.224
PCl5 Phosphorus pentachloride 2 A1' 370 257 -113 1.440
PCl5 Phosphorus pentachloride 3 A2" 465 379 -86 1.227
C3 carbon trimer 3 Πu 63 259 196 0.244
NO Nitric oxide 1 Σ 1904 679 -1225 2.803
NO2 Nitrogen dioxide 3 B2 1618 1132 -486 1.429
N2O3 Dinitrogen trioxide 2 A' 1652 1357 -295 1.217
NS Mononitrogen monosulfide 1 Σ 1219 731 -488 1.668
SiN Silicon nitride 1 Σ 1151 761 -390 1.513
FO Oxygen monofluoride 1 Σ 1053 109 -944 9.636
PS phosphorus sulfide 1 Σ 739 506 -233 1.459
N2O4 Dinitrogen tetroxide 3 Ag 265 392 127 0.676
N2O4 Dinitrogen tetroxide 8 B2u 1757 1397 -360 1.258
N2O4 Dinitrogen tetroxide 10 B3g 1718 1376 -342 1.248
ClNO2 Nitryl chloride 5 B2 1684 1234 -450 1.364
CaOH Calcium monohydroxide 2 Σ 353 621 268 0.568
Cu2 Copper dimer 1 Σg 265 161 -103 1.639
NCl nitrogen monochloride 1 Σ 828 488 -340 1.697
S3- Sulfur trimer anion 3 B2 594 476 -118 1.247
SF5Cl sulfur chloropentafluoride 11 E 397 269 -128 1.474
NH2- amino anion 1 A1 3122 2613 -509 1.195
NH2- amino anion 3 B2 3190 2608 -582 1.223
NH Imidogen 1 Σ 3283 2854 -428 1.150
SiH- silicon monohydride anion 1 Σ 2175 1779 -396 1.223
SiH- silicon monohydride anion 1 Σ 2175 1779 -396 1.222
SiH- silicon monohydride anion 1 Σ 2175 1779 -396 1.223
SiH- silicon monohydride anion 1 Σ 2175 1779 -396 1.222
SF5Cl sulfur chloropentafluoride 5 B1 625 487 -138 1.283
SF5Cl sulfur chloropentafluoride 7 B2 505 342 -163 1.477
ND3 Ammonia-d3 2 A1 748 590 -158 1.268
HOClO Chlorous acid 3 A 978 722 -256 1.355
HOClO Chlorous acid 4 A 592 427 -164 1.384
NBr nitrogen monobromide 1 Σ 692 93 -599 7.442
H3O+ hydronium 2 A1 954 513 -441 1.860
PN+ phosphorus nitride cation 1 Σ 1200 608 -592 1.975
ZnH2 Zinc hydride 2 Σu 1889 1464 -426 1.291
ZnH2 Zinc hydride 3 Πu 633 271 -361 2.333
PO Phosphorus monoxide 1 Σ 1233 713 -520 1.730
PO Phosphorus monoxide 1 Σ 1233 713 -520 1.730
PO Phosphorus monoxide 1 Σ 1233 713 -520 1.730
PO Phosphorus monoxide 1 Σ 1233 713 -520 1.730
AlO Aluminum monoxide 1 Σ 979 804 -175 1.218
ClO Monochlorine monoxide 1 Σ 854 552 -302 1.546
ClO Monochlorine monoxide 1 Σ 854 552 -302 1.546
ClO Monochlorine monoxide 1 Σ 854 552 -302 1.546
ClO Monochlorine monoxide 1 Σ 854 552 -302 1.546
CaCl calcium monochloride 1 Σ 368 299 -69 1.229
BrO Bromine monoxide 1 Σ 726 291 -435 2.498
H2POH Phosphinous acid 9 A" 375 251 -124 1.495
ClONO2 Chlorine nitrate 1 A' 1737 1317 -420 1.319
ClONO2 Chlorine nitrate 9 A" 124 97 -26 1.271
GeH2 germylene 1 A1 1856 914 -942 2.030
GeH2 germylene 2 A1 916 1827 911 0.501
H2OH2O water dimer 7 A' 143 221 78 0.647
ONONO Nitrosyl nitrite 5 A2 210 167 -43 1.255
ONONO Nitrosyl nitrite 6 B1 140 112 -28 1.246
ONONO Nitrosyl nitrite 9 B2 380 643 263 0.591
H2OH2O water dimer 8 A' 103 181 78 0.568
H2OH2O water dimer 10 A" 523 751 228 0.697
H2OH2O water dimer 11 A" 108 185 77 0.584
H2OH2O water dimer 12 A" 88 137 49 0.644
Cl3- trichloride anion 2 Σu 327 148 -179 2.203
Mg2 Magnesium diatomic 1 Σg 51 344 293 0.149
Mg2 Magnesium diatomic 1 Σg 51 344 293 0.149
Mg2 Magnesium diatomic 1 Σg 51 344 293 0.149
Mg2 Magnesium diatomic 1 Σg 51 344 293 0.149
ZnCH3 Zinc monomethyl 6 E 315 593 278 0.531
NNS Nitrogen sulfide 2 Σ 752 522 -230 1.442
ClS2 Sulfur chloride 1 A' 662 544 -118 1.216
BrONO Bromine nitrite 6 A" 150 118 -32 1.276