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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/6-31+G**
Calculated values were scaled by 0.9042.

Species Name mode Symmetry Experiment Theory difference ratio
CH3CONH2 Acetamide 20 A 259 189 -70 1.372
CH3CONH2 Acetamide 20 A 259 189 -70 1.372
CH3CONH2 Acetamide 20 A 259 189 -70 1.372
CH3CONH2 Acetamide 20 A 259 189 -70 1.372
C3H4O2 β–Propiolactone 21 A" 113 171 58 0.661
C3H4O2 β–Propiolactone 21 A" 113 171 58 0.661
C3H4O2 β–Propiolactone 21 A" 113 171 58 0.661
C3H4O2 β–Propiolactone 21 A" 113 171 58 0.661
CH3OH Methyl alcohol 12 A" 200 294 94 0.680
CH3OH Methyl alcohol 12 A" 200 294 94 0.680
CH3OH Methyl alcohol 12 A" 200 293 93 0.683
CH3OH Methyl alcohol 12 A" 200 294 94 0.680
CH3OH Methyl alcohol 12 A" 200 294 94 0.680
CH3OH Methyl alcohol 12 A" 200 293 93 0.683
CH3OH Methyl alcohol 12 A" 200 294 94 0.680
CH3OH Methyl alcohol 12 A" 200 294 94 0.680
CH3OH Methyl alcohol 12 A" 200 293 93 0.683
CH3COCH3 Acetone 12 A2 77 29 -48 2.688
CH3COCH3 Acetone 12 A2 77 29 -48 2.687
CH3COCH3 Acetone 12 A2 77 29 -48 2.688
CH3COCH3 Acetone 12 A2 77 29 -48 2.687
C2H6O2S Dimethyl sulfone 20 B1 262 214 -48 1.226
C2H6O2S Dimethyl sulfone 20 B1 262 214 -48 1.226
C2H6O2S Dimethyl sulfone 20 B1 262 214 -48 1.226
C2H6O2S Dimethyl sulfone 20 B1 262 214 -48 1.226
C2H4+ Ethylene cation 4 Au 84 345 261 0.243
C2H5Br Ethyl bromide 4 A' 1451 2941 1490 0.493
C2H5Br Ethyl bromide 4 A' 1451 2941 1490 0.493
C2H5Br Ethyl bromide 4 A' 1451 2941 1490 0.493
C2H5Br Ethyl bromide 4 A' 1451 2941 1490 0.493
C2H5Br Ethyl bromide 5 A' 1451 2879 1428 0.504
C2H5Br Ethyl bromide 5 A' 1451 2879 1428 0.504
C2H5Br Ethyl bromide 5 A' 1451 2879 1428 0.504
C2H5Br Ethyl bromide 5 A' 1451 2879 1428 0.504
C2H5Br Ethyl bromide 6 A' 1386 2879 1493 0.481
C2H5Br Ethyl bromide 6 A' 1386 2879 1493 0.481
C2H5Br Ethyl bromide 6 A' 1386 2879 1493 0.481
C2H5Br Ethyl bromide 6 A' 1386 2879 1493 0.481
C2H5Br Ethyl bromide 8 A' 1061 1464 403 0.724
C2H5Br Ethyl bromide 8 A' 1061 1464 403 0.724
C2H5Br Ethyl bromide 8 A' 1061 1464 403 0.724
C2H5Br Ethyl bromide 8 A' 1061 1464 403 0.724
C2H5Br Ethyl bromide 9 A' 964 1462 498 0.659
C2H5Br Ethyl bromide 9 A' 964 1462 498 0.659
C2H5Br Ethyl bromide 9 A' 964 1462 498 0.659
C2H5Br Ethyl bromide 9 A' 964 1462 498 0.659
C2H5Br Ethyl bromide 10 A' 583 1462 879 0.399
C2H5Br Ethyl bromide 10 A' 583 1462 879 0.399
C2H5Br Ethyl bromide 10 A' 583 1462 879 0.399
C2H5Br Ethyl bromide 10 A' 583 1462 879 0.399
C2H5Br Ethyl bromide 11 A' 290 1400 1110 0.207
C2H5Br Ethyl bromide 11 A' 290 1400 1110 0.207
C2H5Br Ethyl bromide 11 A' 290 1400 1110 0.207
C2H5Br Ethyl bromide 11 A' 290 1400 1110 0.207
CH3COCl Acetyl Chloride 15 A" 166 133 -33 1.248
CH3COCl Acetyl Chloride 15 A" 166 133 -33 1.248
CH3COCl Acetyl Chloride 15 A" 166 133 -33 1.248
CH3COCl Acetyl Chloride 15 A" 166 133 -33 1.248
CBr2F2 Methane, dibromodifluoro- 3 A1 140 337 197 0.416
C3F8 perfluoropropane 13 A2 276 222 -54 1.242
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 525 -107 1.203
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 525 -107 1.203
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 525 -107 1.203
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 525 -107 1.203
CH3COOCH3 methyl acetate 27 A" 110 77 -33 1.425
CH3COOCH3 methyl acetate 27 A" 110 77 -33 1.425
CH3COOCH3 methyl acetate 27 A" 110 77 -33 1.425
CH3COOCH3 methyl acetate 27 A" 110 77 -33 1.425
C6H4O2 parabenzoquinone 30 B3u 109 85 -24 1.283
C3H6O 2-Propen-1-ol 24 A 188 109 -79 1.722
C3H6O 2-Propen-1-ol 24 A 188 109 -79 1.722
C3H6O 2-Propen-1-ol 24 A 188 109 -79 1.722
C3H6O 2-Propen-1-ol 24 A 188 109 -79 1.722
C5H12 Pentane 23 A2 131 101 -30 1.303
C4H8O Furan, tetrahydro- 17 A 286 235 -51 1.219
C4H8O Furan, tetrahydro- 17 A 286 235 -51 1.219
C4H8O Furan, tetrahydro- 17 A 286 235 -51 1.219
C4H8O Furan, tetrahydro- 17 A 286 235 -51 1.219
C4H8O Furan, tetrahydro- 33 B 137 70 -67 1.963
C4H8O Furan, tetrahydro- 33 B 137 70 -67 1.963
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 159 -34 1.210
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 159 -34 1.210
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 159 -34 1.210
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 159 -34 1.210
C5H8 Cyclopentene 18 A' 254 141 -113 1.799
C5H8 Cyclopentene 18 A' 254 141 -113 1.799
C5H8 Cyclopentene 18 A' 254 141 -113 1.799
C5H8 Cyclopentene 18 A' 254 141 -113 1.799
C2H2N4 sym-tetrazine 18 B3u 254 367 113 0.693
C4H6O2 2,3-Butanedione 21 Bg 240 117 -123 2.047
C6H4 Benzyne 24 B2 472 281 -191 1.678
C2H3NO3 Oxamic acid 21 A" 162 48 -114 3.369
C2H3NO3 Oxamic acid 18 A" 745 581 -164 1.283
C2H3NO3 Oxamic acid 17 A" 815 634 -181 1.286
C2H3NO3 Oxamic acid 15 A' 328 267 -61 1.226
C2H3NO3 Oxamic acid 3 A' 2600 3471 871 0.749
C3H6O Oxetane 12 A2 986 813 -173 1.212
C3H6O Oxetane 12 A2 986 813 -173 1.212
C3H6O Oxetane 12 A2 986 813 -173 1.212
C3H6O Oxetane 12 A2 986 813 -173 1.212
C3H6O Oxetane 18 B1 90 73 -17 1.231
C3H6O Oxetane 18 B1 90 73 -17 1.231
C3H6O Oxetane 18 B1 90 73 -17 1.231
C3H6O Oxetane 18 B1 90 73 -17 1.231
HCNO fulminic acid 5 Π 224 548 324 0.409
C3O2 Carbon suboxide 7 Πu 61 128 67 0.478
C5H8 1,4-Pentadiene 16 A 137 289 152 0.473
C5H8 1,4-Pentadiene 16 A 137 289 152 0.473
C5H8 1,4-Pentadiene 16 A 137 289 152 0.473
C5H8 1,4-Pentadiene 16 A 137 289 152 0.473
C5H8 1,4-Pentadiene 33 B 331 99 -232 3.355
C5H8 1,4-Pentadiene 33 B 331 99 -232 3.355
C6H10 1,5-Hexadiene 14 Ag 351 255 -96 1.377
C6H10 1,5-Hexadiene 14 Ag 351 255 -96 1.377
C6H10 1,5-Hexadiene 14 Ag 351 255 -96 1.377
C6H10 1,5-Hexadiene 14 Ag 351 255 -96 1.377
C6H10 1,5-Hexadiene 29 Bg 264 160 -104 1.650
C6H10 1,5-Hexadiene 29 Bg 264 160 -104 1.650
C6H10 1,5-Hexadiene 29 Bg 264 160 -104 1.650
C6H10 1,5-Hexadiene 29 Bg 264 160 -104 1.650
COBr2 Carbonic dibromide 4 B1 757 538 -219 1.406
COBr2 Carbonic dibromide 6 B2 512 361 -151 1.420
CH3SSCH3 Disulfide, dimethyl 13 A 117 92 -25 1.270
CH3SSCH3 Disulfide, dimethyl 13 A 117 92 -25 1.270
CH3SSCH3 Disulfide, dimethyl 13 A 117 92 -25 1.270
CH3SSCH3 Disulfide, dimethyl 13 A 117 92 -25 1.270
CH2D2 methane-d2 6 B1 3013 2194 -819 1.373
CH2D2 methane-d2 8 B2 2234 2962 728 0.754
C2F2 difluoroacetylene 4 Πg 270 442 172 0.611
C6H8 1,3,5-Hexatriene, (E)- 24 Bg 217 180 -37 1.204
C6H8 1,3,5-Hexatriene, (E)- 24 Bg 217 180 -37 1.204
C6H8 1,3,5-Hexatriene, (E)- 24 Bg 217 180 -37 1.204
C6H8 1,3,5-Hexatriene, (E)- 24 Bg 217 180 -37 1.204
C4N2 2-Butynedinitrile 3 Σg 692 576 -116 1.201
C4H6O Cyclobutanone 12 A2 1163 940 -223 1.237
C4H6O Cyclobutanone 13 A2 909 631 -278 1.441
C4H6O Cyclobutanone 20 B1 63 -5 -68 -11.801
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 357 -99 1.276
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 114 -57 1.494
CaO Calcium monoxide 1 Σ 732 586 -146 1.249
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 213 69 0.675
CH3OCH2CN Methoxyacetonitrile 24 A" 113 81 -32 1.399
CH3OCH2CN Methoxyacetonitrile 24 A" 113 81 -32 1.399
CH3OCH2CN Methoxyacetonitrile 24 A" 113 81 -32 1.399
CH3OCH2CN Methoxyacetonitrile 24 A" 113 81 -32 1.399
CH3OCH2CN Methoxyacetonitrile 15 A' 243 180 -63 1.348
CH3OCH2CN Methoxyacetonitrile 15 A' 243 180 -63 1.348
CH3OCH2CN Methoxyacetonitrile 15 A' 243 180 -63 1.348
CH3OCH2CN Methoxyacetonitrile 15 A' 243 180 -63 1.348
C2H+ Ethynyl cation 3 Π 550 840 290 0.654
CH3 Methyl radical 2 A2" 606 378 -229 1.606
CH3 Methyl radical 2 A2" 606 378 -229 1.606
CH3 Methyl radical 2 A2" 606 378 -229 1.606
CH3 Methyl radical 2 A2" 606 378 -229 1.606
C2H5 Ethyl radical 9 A' 528 412 -116 1.281
C2H5 Ethyl radical 9 A' 528 412 -116 1.281
C2H5 Ethyl radical 9 A' 528 412 -116 1.281
C2H5 Ethyl radical 9 A' 528 412 -116 1.281
C4H9N Cyclobutylamine 21 A' 174 143 -31 1.216
C4H9N Cyclobutylamine 21 A' 174 143 -31 1.216
C4H9N Cyclobutylamine 21 A' 174 143 -31 1.216
C4H9N Cyclobutylamine 21 A' 174 143 -31 1.216
CH2OH Hydroxymethyl radical 8 A 482 719 237 0.671
CH2OH Hydroxymethyl radical 8 A 482 719 237 0.671
CH2OH Hydroxymethyl radical 8 A 482 719 237 0.671
CH2OH Hydroxymethyl radical 8 A 482 719 237 0.671
CH2OH Hydroxymethyl radical 9 A 234 365 131 0.641
CH2OH Hydroxymethyl radical 9 A 234 365 131 0.641
CH2OH Hydroxymethyl radical 9 A 234 365 131 0.641
CH2OH Hydroxymethyl radical 9 A 234 365 131 0.641
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 856 -280 1.327
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 76 -188 3.482
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 82 -276 4.349
C2Cl2+ dichloroacetylene cation 5 Πu 233 184 -49 1.266
KCl Potassium Chloride 1 Σ 281 234 -47 1.201
CuCl Copper monochloride 1 Σ 418 323 -95 1.293
FOOF Perfluoroperoxide 2 A 630 1020 390 0.618
FOOF Perfluoroperoxide 5 B 614 1010 396 0.608
AsH3+ Arsine cation 2 A1 452 711 259 0.636
PCl5 Phosphorus pentachloride 2 A1' 370 268 -102 1.378
PCl5 Phosphorus pentachloride 2 A1' 370 268 -102 1.378
PCl5 Phosphorus pentachloride 2 A1' 370 268 -102 1.378
PCl5 Phosphorus pentachloride 2 A1' 370 268 -102 1.378
SiN Silicon nitride 1 Σ 1151 837 -315 1.376
N2O4 Dinitrogen tetroxide 3 Ag 265 410 145 0.647
N2O4 Dinitrogen tetroxide 3 Ag 265 410 145 0.647
N2O4 Dinitrogen tetroxide 3 Ag 265 410 145 0.647
N2O4 Dinitrogen tetroxide 3 Ag 265 410 145 0.647
N2O4 Dinitrogen tetroxide 4 Au 82 45 -37 1.827
N2O4 Dinitrogen tetroxide 4 Au 82 45 -37 1.827
N2O4 Dinitrogen tetroxide 4 Au 82 45 -37 1.827
N2O4 Dinitrogen tetroxide 4 Au 82 45 -37 1.827
N2O3 Dinitrogen trioxide 6 A' 241 390 149 0.617
N2O3 Dinitrogen trioxide 6 A' 241 390 149 0.617
N2O3 Dinitrogen trioxide 6 A' 241 390 149 0.617
N2O3 Dinitrogen trioxide 6 A' 241 390 149 0.617
CP Carbon monophosphide 1 Σ 1240 911 -329 1.362
N2O3 Dinitrogen trioxide 7 A' 205 327 122 0.626
N2O3 Dinitrogen trioxide 7 A' 205 327 122 0.626
N2O3 Dinitrogen trioxide 7 A' 205 327 122 0.626
N2O3 Dinitrogen trioxide 7 A' 205 327 122 0.626
N2O3 Dinitrogen trioxide 8 A" 414 618 204 0.670
N2O3 Dinitrogen trioxide 8 A" 414 618 204 0.670
N2O3 Dinitrogen trioxide 8 A" 414 618 204 0.670
N2O3 Dinitrogen trioxide 8 A" 414 618 204 0.670
N2O3 Dinitrogen trioxide 9 A" 63 96 33 0.655
N2O3 Dinitrogen trioxide 9 A" 63 96 33 0.655
N2O3 Dinitrogen trioxide 9 A" 63 96 33 0.655
N2O3 Dinitrogen trioxide 9 A" 63 96 33 0.655
NS Mononitrogen monosulfide 1 Σ 1219 810 -409 1.505
CaOH Calcium monohydroxide 2 Σ 353 543 190 0.650
CaOH Calcium monohydroxide 3 Π 609 417 -192 1.459
Cu2 Copper dimer 1 Σg 265 167 -97 1.580
PS phosphorus sulfide 1 Σ 739 491 -248 1.505
S3- Sulfur trimer anion 3 B2 594 447 -147 1.328
C3 carbon trimer 3 Πu 63 149 86 0.426
C3 carbon trimer 3 Πu 63 149 86 0.426
C3 carbon trimer 3 Πu 63 149 86 0.426
C3 carbon trimer 3 Πu 63 149 86 0.426
CuF Copper monofluoride 1 Σ 623 501 -122 1.242
CuH Copper monohydride 1 Σ 1941 1504 -437 1.291
CuH Copper monohydride 1 Σ 1941 1504 -437 1.291
CuH Copper monohydride 1 Σ 1941 1504 -437 1.291
CuH Copper monohydride 1 Σ 1941 1504 -437 1.291
AlO Aluminum monoxide 1 Σ 979 699 -280 1.400
SF5Cl sulfur chloropentafluoride 11 E 397 260 -137 1.525
HOClO Chlorous acid 3 A 978 763 -216 1.283
NBr nitrogen monobromide 1 Σ 692 556 -136 1.245
H3O+ hydronium 2 A1 954 709 -246 1.347
SiH- silicon monohydride anion 1 Σ 2175 1770 -405 1.229
SiH- silicon monohydride anion 1 Σ 2175 1772 -403 1.227
SiH- silicon monohydride anion 1 Σ 2175 1770 -405 1.229
SiH- silicon monohydride anion 1 Σ 2175 1772 -403 1.227
SF5Cl sulfur chloropentafluoride 5 B1 625 484 -141 1.293
SF5Cl sulfur chloropentafluoride 7 B2 505 332 -173 1.520
BrO Bromine monoxide 1 Σ 726 593 -133 1.225
ClOO chloroperoxy radical 1 A' 1443 1081 -362 1.335
ClOO chloroperoxy radical 1 A' 1443 1081 -362 1.335
ClOO chloroperoxy radical 1 A' 1443 1081 -362 1.335
ClOO chloroperoxy radical 1 A' 1443 1081 -362 1.335
ClOO chloroperoxy radical 2 A' 414 648 234 0.639
ClOO chloroperoxy radical 2 A' 414 648 234 0.639
ClOO chloroperoxy radical 2 A' 414 648 234 0.639
ClOO chloroperoxy radical 2 A' 414 648 234 0.639
ClOO chloroperoxy radical 3 A' 201 410 209 0.491
ClOO chloroperoxy radical 3 A' 201 410 209 0.491
ClOO chloroperoxy radical 3 A' 201 410 209 0.491
ClOO chloroperoxy radical 3 A' 201 410 209 0.491
PN+ phosphorus nitride cation 1 Σ 1200 684 -516 1.753
AlN Aluminum nitride 1 Σ 747 621 -126 1.203
GeH2 germylene 1 A1 1856 928 -928 1.999
GeH2 germylene 2 A1 916 1935 1019 0.473
F3- trifluoride anion 2 Σu 550 -500 -1050 -1.100
H2POH Phosphinous acid 9 A" 375 263 -113 1.429
Mg2 Magnesium diatomic 1 Σg 51 336 285 0.152
Mg2 Magnesium diatomic 1 Σg 51 336 285 0.152
Mg2 Magnesium diatomic 1 Σg 51 336 285 0.152
Mg2 Magnesium diatomic 1 Σg 51 336 285 0.152
Cl3- trichloride anion 2 Σu 327 -100 -427 -3.257
ZnCH3 Zinc monomethyl 6 E 315 581 266 0.542
NNS Nitrogen sulfide 2 Σ 752 526 -226 1.430
ONONO Nitrosyl nitrite 9 B2 380 697 317 0.545
ClS2 Sulfur chloride 1 A' 662 538 -124 1.230
ClS2 Sulfur chloride 1 A' 662 538 -124 1.230
ClS2 Sulfur chloride 1 A' 662 538 -124 1.230
ClS2 Sulfur chloride 1 A' 662 538 -124 1.230