return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
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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 MP2/6-311G*
Calculated values were scaled by 0.9503.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 162 49 0.698
CH3CONH2 Acetamide 20 A 259 379 121 0.682
CH3COOH Acetic acid 18 A" 93 71 -22 1.301
CH3OH Methyl alcohol 12 A" 200 352 152 0.569
CH3COCH3 Acetone 12 A2 77 -23 -100 -3.321
C6H6 Benzene 8 B2g 703 379 -324 1.855
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 330 116 0.649
C2H4+ Ethylene cation 4 Au 84 -79 -163 -1.069
C2H2 Acetylene 4 Πg 612 378 -234 1.620
HCN+ hydrogen cyanide cation 1 Σ 3050 3689 639 0.827
HCN+ hydrogen cyanide cation 2 Σ 1800 2758 958 0.653
CH3CCH propyne 10 E 328 227 -101 1.446
CHONH2 formamide 12 A" 289 -220 -509 -1.311
CBr2F2 Methane, dibromodifluoro- 3 A1 140 330 190 0.424
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 56 -19 1.331
CH3COCH2CH3 2-Butanone 33 A" 87 -38 -125 -2.318
CH3COOCH3 methyl acetate 27 A" 110 47 -63 2.355
CF2CCl2 difluorodichloroethylene 7 B1 1327 573 -754 2.316
CF2CCl2 difluorodichloroethylene 8 B1 989 316 -673 3.133
CF2CCl2 difluorodichloroethylene 11 B2 564 445 -119 1.268
CF2CCl2 difluorodichloroethylene 12 B2 323 182 -141 1.779
C10H8 naphthalene 12 Au 581 365 -216 1.593
C10H8 naphthalene 27 B2g 770 398 -372 1.932
C10H8 naphthalene 28 B2g 461 -514 -975 -0.896
C9H8 Indene 40 A" 690 494 -196 1.397
C9H8 Indene 41 A" 549 371 -177 1.478
C6H5NO2 Nitrobenzene 22 B1 675 436 -239 1.547
C6H5CHCH2 Styrene 38 A" 633 392 -241 1.616
C6H5CHCH2 Styrene 40 A" 422 301 -121 1.404
C6H5CN phenyl cyanide 19 B1 688 527 -161 1.305
C6H5CHO benzaldehyde 32 A" 688 411 -277 1.673
C6H4O2 parabenzoquinone 17 B2g 241 160 -81 1.503
C6H4O2 parabenzoquinone 30 B3u 109 83 -25 1.306
C3H6O 2-Propen-1-ol 24 A 188 110 -78 1.714
C6H5Cl chlorobenzene 18 B1 685 422 -263 1.624
C6H5Cl chlorobenzene 19 B1 467 370 -97 1.264
C5H12 Pentane 23 A2 131 96 -35 1.360
C4H8O Furan, tetrahydro- 33 B 137 -41 -178 -3.330
C4H8S Thiophene, tetrahydro- 3 A 2922 1320 -1602 2.213
C4H8S Thiophene, tetrahydro- 4 A 2862 1284 -1578 2.230
C4H8S Thiophene, tetrahydro- 6 A 1441 1022 -419 1.409
C4H8S Thiophene, tetrahydro- 7 A 1321 875 -446 1.510
C4H8S Thiophene, tetrahydro- 8 A 1276 684 -592 1.866
C4H8S Thiophene, tetrahydro- 9 A 1213 287 -926 4.226
C4H8S Thiophene, tetrahydro- 26 B 1196 3014 1818 0.397
C4H8S Thiophene, tetrahydro- 27 B 1125 2948 1823 0.382
C4H8S Thiophene, tetrahydro- 28 B 1061 2933 1872 0.362
C4H8S Thiophene, tetrahydro- 29 B 1037 1454 417 0.713
C4H8S Thiophene, tetrahydro- 32 B 516 872 356 0.591
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 151 -42 1.279
C5H8 Cyclopentene 18 A' 254 179 -75 1.423
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 515 164 0.682
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 333 -876 3.630
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 407 -126 1.309
CH2NN diazomethane 6 B1 406 -217 -623 -1.873
C6F6 hexafluorobenzene 7 B2g 715 318 -397 2.250
C6F6 hexafluorobenzene 8 B2g 243 111 -132 2.187
C6F6 hexafluorobenzene 20 E2u 175 128 -47 1.364
NH2CN cyanamide 5 A' 408 669 261 0.610
C4H6O2 2,3-Butanedione 21 Bg 240 119 -121 2.022
C4H2 Diacetylene 7 Πg 482 -328 -810 -1.471
C4H2 Diacetylene 8 Πu 630 445 -185 1.415
C6H5F Fluorobenzene 18 B1 685 507 -178 1.352
C2H3NO3 Oxamic acid 3 A' 2600 3478 878 0.748
C2H3NO3 Oxamic acid 20 A" 315 150 -165 2.095
C2H3NO3 Oxamic acid 21 A" 162 -61 -223 -2.661
CH3CCCH3 2-Butyne 16 E" 371 170 -201 2.182
C3H6O Oxetane 18 B1 90 -54 -143 -1.674
C3O2 Carbon suboxide 7 Πu 61 37 -24 1.648
HCNO fulminic acid 5 Π 224 -359 -584 -0.623
CD4 methane-d4 1 A1 2109 2925 816 0.721
CD4 methane-d4 2 E 1092 1526 434 0.716
CD4 methane-d4 3 T2 2259 3055 796 0.739
CD3F methylfluoride-d3 1 A1 2110 2939 829 0.718
CD3F methylfluoride-d3 4 E 2258 3036 778 0.744
C5H8 1,4-Pentadiene 16 A 137 293 156 0.468
C5H8 1,4-Pentadiene 33 B 331 93 -238 3.544
HCCCl Chloroacetylene 5 Π 326 159 -167 2.054
C6H8 1,4-Cyclohexadiene 19 B1u 108 57 -51 1.887
C6H8 1,4-Cyclohexadiene 23 B2g 403 319 -84 1.265
CO+ carbon monoxide cation 1 Σ 2214 2739 525 0.808
CH3D methane-d 2 A1 2200 2925 725 0.752
CH2D2 methane-d2 2 A1 2202 2925 723 0.753
CH2D2 methane-d2 6 B1 2234 3055 821 0.731
CHD3 methane-d3 2 A1 2142 2925 783 0.732
CHD3 methane-d3 4 E 2263 3055 792 0.741
C6H10 2-Hexyne 25 A' 115 88 -27 1.303
C6H10 2-Hexyne 38 A" 392 245 -147 1.601
CDCl3 trichloromethane-d 1 A1 2266 3054 788 0.742
CD3Cl methyl chloride d3 1 A1 2160 2966 806 0.728
CD3Cl methyl chloride d3 4 E 2283 3071 788 0.743
CaO Calcium monoxide 1 Σ 732 505 -227 1.449
LiOH lithium hydroxide 3 Π 257 396 140 0.648
NaOH sodium hydroxide 3 Π 300 197 -103 1.520
CN Cyano radical 1 Σ 2069 2715 646 0.762
C2H Ethynyl radical 2 Σ 1841 2344 503 0.785
C2H Ethynyl radical 3 Π 372 764 393 0.486
CH3 Methyl radical 2 A2" 606 406 -200 1.493
CH2OH Hydroxymethyl radical 8 A 482 711 229 0.678
CH2OH Hydroxymethyl radical 9 A 234 462 228 0.506
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 860 -276 1.321
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 115 -149 2.305
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 88 -270 4.083
C6H6 2,4-Hexadiyne 14 E' 353 108 -245 3.258
CHCl2 dichloromethyl radical 4 A' 190 306 116 0.620
CH2CHO Vinyloxy radical 10 A" 703 1017 314 0.691
C4H6 Methylenecyclopropane 17 B1 360 258 -102 1.395
C2Cl2 dichloroacetylene 4 Πg 333 -72 -405 -4.601
C2Cl2+ dichloroacetylene cation 5 Πu 233 177 -56 1.316
BF3+ boron trifluoride cation 3 E' 1662 2147 485 0.774
DCl Hydrochloric acid-d 1 Σ 2145 2803 658 0.765
D2 Deuterium diatomic 1 Σg 3116 4237 1121 0.735
O2+ diatomic oxygen cation 1 Σg 1906 1408 -498 1.354
FOOF Perfluoroperoxide 3 A 360 233 -127 1.548
FOOF Perfluoroperoxide 4 A 202 127 -75 1.585
AsH3+ Arsine cation 2 A1 452 675 223 0.670
D2O Deuterium oxide 1 A1 2671 3668 997 0.728
D2O Deuterium oxide 2 A1 1178 1652 474 0.713
D2O Deuterium oxide 3 B2 2788 3798 1010 0.734
BrF5 bromine pentafluoride 6 B2 281 211 -70 1.334
ZnCl Zinc monochloride 1 Σ 391 301 -90 1.299
PCl5 Phosphorus pentachloride 2 A1' 370 265 -105 1.395
O3 Ozone 3 B2 1042 2169 1127 0.480
NO Nitric oxide 1 Σ 1904 3381 1477 0.563
NO2 Nitrogen dioxide 3 B2 1618 2326 708 0.696
N2O4 Dinitrogen tetroxide 9 B2u 265 195 -70 1.356
N2O3 Dinitrogen trioxide 9 A" 63 163 100 0.386
VO Vanadium monoxide 1 Σ 1011 1823 812 0.555
Li2O dilithium oxide 3 Πu 112 61 -50 1.825
C3 carbon trimer 3 Πu 63 163 100 0.388
C5H5- cylopentadienyl anion 8 E1" 625 470 -155 1.329
C5H5- cylopentadienyl anion 14 E2" 600 445 -155 1.349
CaOH Calcium monohydroxide 2 Σ 353 626 273 0.563
CaOH Calcium monohydroxide 3 Π 609 361 -248 1.689
ClNO2 Nitryl chloride 3 A1 364 278 -85 1.307
Fe(CO)5 Iron pentacarbonyl 3 A1' 443 26 -416 16.760
Fe(CO)5 Iron pentacarbonyl 4 A1' 413 16 -397 25.394
Fe(CO)5 Iron pentacarbonyl 5 A2' 383 -68 -451 -5.609
Fe(CO)5 Iron pentacarbonyl 7 A2" 619 30 -589 20.858
Fe(CO)5 Iron pentacarbonyl 8 A2" 429 -25 -454 -17.010
Fe(CO)5 Iron pentacarbonyl 11 E' 645 18 -627 35.960
Fe(CO)5 Iron pentacarbonyl 12 E' 543 6 -537 94.297
Fe(CO)5 Iron pentacarbonyl 13 E' 474 -27 -501 -17.438
Fe(CO)5 Iron pentacarbonyl 14 E' 105 -47 -152 -2.216
Fe(CO)5 Iron pentacarbonyl 16 E" 488 -24 -512 -20.689
Fe(CO)5 Iron pentacarbonyl 17 E" 375 -58 -433 -6.449
D2S Hydrogen sulfide-d2 1 A1 1896 2570 674 0.738
D2S Hydrogen sulfide-d2 3 B2 1999 2591 592 0.771
ND3 Ammonia-d3 1 A1 2420 3367 947 0.719
ND3 Ammonia-d3 2 A1 748 1097 349 0.682
ND3 Ammonia-d3 3 E 2564 3510 946 0.731
ND3 Ammonia-d3 4 E 1191 1684 493 0.707
DO Hydroxyl-d 1 Σ 2720 3605 885 0.754
DOCl Hypochlorous acid-d 1 A' 2666 3598 932 0.741
NH2+ Amino cation 2 A1 1350 809 -541 1.668
DS Mercapto-d 1 Σ 1886 2544 658 0.741
SF5Cl sulfur chloropentafluoride 5 B1 625 457 -168 1.368
SF5Cl sulfur chloropentafluoride 7 B2 505 309 -196 1.637
SF5Cl sulfur chloropentafluoride 11 E 397 243 -154 1.631
H3O+ hydronium cation 2 A1 954 729 -225 1.308
ZnH Zinc monohydride 1 Σ 1608 1092 -516 1.473
DF Hydrofluoric acid-d 1 Σ 2998 3889 891 0.771
PO Phosphorus monoxide 1 Σ 1233 3580 2346 0.345
AlO Aluminum monoxide 1 Σ 979 746 -234 1.314
C2H4O4 Formic acid dimer 13 Au 1050 67 -983 15.664
FO2 Dioxygen monofluoride 1 A' 1487 2031 544 0.732
SCN thiocyanato radical 1 Σ 1942 2414 472 0.805
ClOO chloroperoxy radical 2 A' 414 1058 644 0.391
ClOO chloroperoxy radical 3 A' 201 488 287 0.413
NCO isocyanato radical 1 Σ 1921 2360 438 0.814
H2OH2O water dimer 7 A' 143 205 62 0.697
H2OH2O water dimer 8 A' 103 152 49 0.676
H2OH2O water dimer 11 A" 108 167 59 0.649
H2POH Phosphinous acid 9 A" 375 273 -102 1.373
AsN Arsenic mononitride 1 Σ 1069 818 -251 1.306
Mg2 Magnesium diatomic 1 Σg 51 27 -24 1.895
ClOF3 Chlorine trifluoride oxide 5 A' 319 248 -71 1.288
ZnCH3 Zinc monomethyl 6 E 315 622 307 0.506
CH3BO Borane, methyloxo- 7 E 897 1433 536 0.626
ONONO Nitrosyl nitrite 9 B2 380 222 -158 1.714