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Bad vibrational frequency predictions

19 02 11 15 45

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 M06-2X/6-311+G(3df,2p)
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3SeH Methane selenol 12 torsion A" 145 225 80 0.645
C4H10O Ethoxy ethane 12 A1 240 199 -41 1.208
C4H10O Ethoxy ethane 20 A2 137 98 -39 1.398
CH3CONH2 Acetamide 20 A 259 168 -91 1.541
CH3CCl3 Ethane, 1,1,1-trichloro- 6 torsion A2 214 315 101 0.679
C2H4+ Ethylene cation 4 torsion Au 84 -329 -413 -0.256
C3F8 perfluoropropane 13 A2 276 229 -47 1.206
C5H8 1,3-Butadiene, 2-methyl- 22 A' 196 296 100 0.663
C5H8 1,3-Butadiene, 2-methyl- 32 A" 153 229 76 0.669
CH3COCH2CH3 2-Butanone 33 torsion A" 87 -15 -102 -5.774
CH3COOCH3 methyl acetate 27 torsion A" 110 53 -57 2.061
C6H4O2 parabenzoquinone 30 B3u 109 88 -20 1.230
C3H6O 2-Propen-1-ol 23 A 277 228 -49 1.214
C3H6O 2-Propen-1-ol 24 A 188 113 -76 1.672
CH2ClCHO chloroacetaldehyde 15 torsion A 27 52 25 0.522
CH2ClCHO chloroacetaldehyde 15 A" 59 173 114 0.342
C5H12 Pentane 23 A2 131 105 -26 1.244
C4H8O Furan, tetrahydro- 33 B 137 70 -67 1.967
C3F6 hexafluoropropene 21 A" 60 42 -18 1.414
CH2ClCH2CH2Cl 1,3-dichloropropane 14 A 69 54 -15 1.270
C2H2N2S 1,3,4-Thiadiazole 6 A1 894 638 -256 1.402
NH2CN cyanamide 5 torsion A' 408 599 191 0.681
C4H6O2 2,3-Butanedione 21 torsion Bg 240 141 -99 1.708
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1055 -336 1.319
CH2FCH2CH3 1-Fluoropropane 22 A" 890 1279 389 0.696
C5H12 Propane, 2,2-dimethyl- 12 T1 203 292 89 0.694
C3H6O Oxetane 18 B1 90 -48 -138 -1.877
C3O2 Carbon suboxide 7 Πu 61 -52 -113 -1.166
HCNO fulminic acid 5 torsion Π 224 403 179 0.556
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 696 -2383 4.422
C5H8 1,4-Pentadiene 16 A 137 304 167 0.451
C5H8 1,4-Pentadiene 17 torsion A 102 85 -17 1.206
C5H8 1,4-Pentadiene 17 torsion A 102 85 -17 1.206
C5H8 1,4-Pentadiene 33 torsion B 331 100 -231 3.311
P(CH3)3 trimethylphosphine 22 E 259 214 -45 1.210
HCCCHO 2-propynal 9 A' 261 216 -45 1.208
CH3SSCH3 Disulfide, dimethyl 13 torsion A 117 97 -20 1.205
C6H6 Benzvalene 10 A1 996 783 -213 1.272
C2F2 difluoroacetylene 4 Πg 270 430 160 0.628
H2CS- thioformaldehyde anion 4 B1 450 325 -125 1.384
NaOH sodium hydroxide 1 Σ 3637 4042 405 0.900
Si2H6 disilane 7 Eg 2155 952 -1203 2.264
Si2H6 disilane 8 Eg 929 638 -291 1.456
CFCl2 dichlorofluoromethyl radical 2 A' 747 618 -129 1.208
C2H Ethynyl radical 3 torsion Π 372 538 167 0.690
C2H+ Ethynyl cation 3 Π 550 971 421 0.566
CH3 Methyl radical 2 torsion A2" 606 449 -157 1.350
CH2OH Hydroxymethyl radical 9 torsion A 234 413 179 0.566
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 902 -234 1.260
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 148 -116 1.786
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 101 -257 3.542
C6H8 (Z)-hexa-1,3,5-triene 36 B2 243 355 112 0.685
HCCN cyanomethylene 5 Π 129 -336 -465 -0.384
HO2 Hydroperoxy radical 1 A' 3436 2454 -982 1.400
HO2 Hydroperoxy radical 3 A' 1098 840 -257 1.306
CHCl2 dichloromethyl radical 4 A' 190 306 116 0.621
C4H6 Methylenecyclopropane 17 B1 360 300 -60 1.201
CH2Cl chloromethyl radical 4 B1 402 -47 -449 -8.513
C2Cl2+ dichloroacetylene cation 4 Πg 318 511 193 0.622
FOOF Perfluoroperoxide 3 A 360 539 179 0.668
FOOF Perfluoroperoxide 5 B 614 931 317 0.659
CaBr2 Calcium dibromide 3 Πu 72 37 -35 1.959
HeH+ Helium hydride cation 1 Σ 2911 3429 518 0.849
BCl3+ Boron Trichloride cation 3 E' 1104 703 -401 1.571
N2O3 Dinitrogen trioxide 9 torsion A" 63 150 87 0.419
SiC2 Silicon dicarbide 3 B2 196 99 -97 1.985
C3 carbon trimer 3 Πu 63 -82 -146 -0.770
S3 Sulfur trimer 2 A1 281 647 366 0.434
Fe(CO)5 Iron pentacarbonyl 4 A1' 413 317 -96 1.303
Fe(CO)5 Iron pentacarbonyl 12 E' 543 432 -110 1.255
Fe(CO)5 Iron pentacarbonyl 15 E' 74 47 -27 1.571
B2Cl4 Diboron tetrachloride 9 E 104 87 -17 1.200
BH+ boron monohydride cation 1 Σ 2153 2562 409 0.840
SiH2D2 silane-d2 6 B1 2183 1660 -523 1.315
SiH2D2 silane-d2 8 B2 1601 2297 696 0.697
NH4 Ammonium radical 1 A1 2552 3091 539 0.826
GeF Germanium monofluoride 1 Σ 809 668 -142 1.212
H3S+ Sulfonium cation 1 A1 2521 1050 -1471 2.401
H3S+ Sulfonium cation 3 E 2526 1231 -1294 2.051
B4H10 Tetraborane(10) 1 A1 2570 241 -2329 10.648
B4H10 Tetraborane(10) 5 A1 1444 591 -853 2.445
B4H10 Tetraborane(10) 7 A1 1145 694 -451 1.649
B4H10 Tetraborane(10) 13 A2 2150 921 -1229 2.335
B4H10 Tetraborane(10) 19 A2 662 1086 424 0.610
B4H10 Tetraborane(10) 20 B1 2570 1106 -1464 2.324
B4H10 Tetraborane(10) 25 B1 846 1543 697 0.548
B4H10 Tetraborane(10) 31 B2 1388 2633 1245 0.527
B4H10 Tetraborane(10) 34 B2 898 2724 1826 0.330
FSN Thiazyl fluoride 1 A' 1372 396 -976 3.461
FSN Thiazyl fluoride 3 A' 366 1476 1110 0.248
BH3PH3 borane phosphine 4 A1 978 533 -445 1.833
BH3PH3 borane phosphine 8 E 2408 1144 -1264 2.105
BH3PH3 borane phosphine 11 E 826 2528 1702 0.327
BH3PH3 borane phosphine 12 E 447 2587 2140 0.173
AlH4- Aluminum tetrahydride anion 3 T2 1628 780 -847 2.086
AlH4- Aluminum tetrahydride anion 4 T2 771 1671 900 0.461
B5H9 pentaborane9 20 E 1800 1081 -719 1.665
B5H9 pentaborane9 24 E 892 1989 1097 0.448
B5H9 pentaborane9 26 E 618 2751 2133 0.225
HOCH hydroxycarbene 2 A' 2703 1227 -1476 2.203
HOCH hydroxycarbene 5 A' 1183 2915 1732 0.406
SSO Disulfur monoxide 1 A' 1166 397 -769 2.936
SSO Disulfur monoxide 3 A' 380 1272 892 0.299
OBrO Bromine dioxide radical 1 A1 799 352 -448 2.273
OBrO Bromine dioxide radical 2 A1 312 906 594 0.345
OPCl Phosphorus oxychloride 1 A' 1263 316 -947 3.994
OPCl Phosphorus oxychloride 2 A' 308 513 205 0.601
OPCl Phosphorus oxychloride 3 A' 492 1345 853 0.366
BrOBr Bromine oxide 1 A1 533 197 -336 2.710
H3AlO3 Aluminum hydroxide 7 E' 922 631 -290 1.460
GeH2- germylene anion 1 A1 1670 870 -800 1.919
GeH2 germylene 1 A1 1856 944 -912 1.965
H2POH Phosphinous acid 2 A' 2305 827 -1478 2.787
H2POH Phosphinous acid 3 A' 1124 931 -193 1.207
H2POH Phosphinous acid 6 A' 797 1168 371 0.682
H3+ hydrogen trimer cation 2 E' 2521 3310 788 0.762
C4O4-- squarate dianion 6 B1g 294 630 336 0.467
C4O4-- squarate dianion 12 Eu 1530 1104 -426 1.386
C4O4-- squarate dianion 13 Eu 1090 1558 468 0.700
Mg2 Magnesium diatomic 1 Σg 48 70 22 0.684
ClOF3 Chlorine trifluoride oxide 1 A' 1222 245 -977 4.997
ClOF3 Chlorine trifluoride oxide 2 A' 694 350 -344 1.982
ClOF3 Chlorine trifluoride oxide 5 A' 319 530 211 0.602
SF3 Sulfur trifluoride 1 A' 844 151 -693 5.596
HCCOH ethynol 1 A' 3501 431 -3070 8.115
HCCOH ethynol 4 A' 1232 686 -546 1.797
CHFCl Chlorofluoromethyl radical 6 A 540 415 -125 1.301
NH2NO Nitrosamide 4 A 1522 1147 -375 1.327
NH2NO Nitrosamide 6 A 1059 1590 531 0.666
C5H6 Propellane 11 E' 3020 1119 -1901 2.699
C5H6 Propellane 15 E' 529 1498 969 0.353
CH3C(O)OO acetyl peroxy radical 3 A' 1850 350 -1500 5.284
CH3C(O)OO acetyl peroxy radical 4 A' 1427 517 -910 2.762
CH3C(O)OO acetyl peroxy radical 6 A' 1160 585 -575 1.982
CH3C(O)OO acetyl peroxy radical 7 A' 1106 783 -323 1.413
CH3C(O)OO acetyl peroxy radical 10 A' 545 1180 635 0.462
CH3C(O)OO acetyl peroxy radical 11 A' 500 1285 785 0.389
CH3C(O)OO acetyl peroxy radical 12 A' 348 1405 1057 0.248
ClS2 Sulfur chloride 1 A' 662 221 -441 2.998
ClS2 Sulfur chloride 3 A' 196 683 487 0.287
BrONO2 Bromine nitrate 2 A' 1288 237 -1051 5.441
BrONO2 Bromine nitrate 3 A' 806 435 -371 1.851
ZnCH3 Zinc monomethyl 6 E 315 3159 2844 0.100
H2Cl+ dihydrogen monochloride cation 1 A1 2643 1206 -1438 2.192
ScH3 Scandium trihydride 3 E' 1488 560 -928 2.657
H2CNCN cyanamide, methylene 3 A' 2208 3096 888 0.713
H2CNCN cyanamide, methylene 4 A' 1621 2383 762 0.680
HCCNH2 Ethynamine 2 A' 3330 464 -2866 7.180
HCCNH2 Ethynamine 3 A' 2155 552 -1603 3.902
ClSO Sulfur chloride oxide 1 A' 1163 312 -851 3.724
C2H3NO Nitrosoethylene 11 A' 490 362 -128 1.354
SNO Nitrogen oxide sulfide 3 A' 792 507 -286 1.564
ONNO NO dimer 2 A1 239 356 117 0.672
ONNO NO dimer 3 A1 135 448 313 0.300
HOSH hydrogen thioperoxide 1 A 3626 495 -3131 7.323
HOSH hydrogen thioperoxide 2 A 2538 817 -1721 3.106
HOSH hydrogen thioperoxide 5 A 763 2679 1917 0.285
HOSH hydrogen thioperoxide 6 A 445 3878 3433 0.115
ClONO chlorine nitrite 1 A' 1715 283 -1432 6.066
ClONO chlorine nitrite 4 A' 406 715 309 0.568
ClONO chlorine nitrite 5 A' 270 918 648 0.294
NNOH+ Nitrous Oxide, O-protonated 1 A' 3331 474 -2857 7.027
CH3BO Borane, methyloxo- 3 A1 1305 829 -476 1.575
H2CNCH methyleneaminomethylene 3 A' 1915 787 -1128 2.434
H2CNCH methyleneaminomethylene 8 A' 474 1512 1038 0.313
BrONO Bromine nitrite 2 A' 836 264 -572 3.168
BrONO Bromine nitrite 3 A' 587 464 -123 1.266
BrONO Bromine nitrite 4 A' 391 715 324 0.547
BrONO Bromine nitrite 1 A' 1651 234 -1416 7.044
BrONO Bromine nitrite 4 A' 420 726 306 0.579
HSO3 Hydroxysulfonyl radical 1 A 3540 280 -3260 12.633
HSO3 Hydroxysulfonyl radical 2 A 1309 433 -876 3.021
HSO3 Hydroxysulfonyl radical 3 A 1296 445 -851 2.911
HSO3 Hydroxysulfonyl radical 4 A 1097 551 -546 1.990
HSO3 Hydroxysulfonyl radical 6 A 538 1122 584 0.480
ZnCH2 Zinc methylene 1 A1 2959 503 -2456 5.882
ZnCH2 Zinc methylene 6 B2 544 3224 2680 0.169
ONONO Nitrosyl nitrite 3 A1 395 284 -111 1.390
ONONO Nitrosyl nitrite 8 B2 705 1852 1147 0.380