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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 DREIDING
Calculated values were scaled by 0.936.

Species Name mode Symmetry Experiment Theory difference ratio
HCOOH Formic acid 9 A" 638 24 -614 26.547
CHCl3 Chloroform 3 A1 366 276 -90 1.328
C6H6 Benzene 9 B2u 1310 1994 684 0.657
C2H2 Acetylene 4 Πg 612 1365 753 0.448
C2H2 Acetylene 5 Πu 730 1144 414 0.638
HCN Hydrogen cyanide 3 Π 712 1262 550 0.564
CH2F2 Methane, difluoro- 3 A1 1111 889 -222 1.249
CHONH2 formamide 1 A' 3564 2831 -732 1.259
C3H6 Cyclopropane 5 A2' 1070 404 -666 2.648
C2H4O Ethylene oxide 15 B2 892 327 -565 2.730
CH2CF2 Ethene, 1,1-difluoro- 4 A1 926 725 -201 1.277
CH2CF2 Ethene, 1,1-difluoro- 7 B1 803 1425 622 0.563
CF3Cl Methane, chlorotrifluoro- 6 E 350 250 -100 1.397
CF4 Carbon tetrafluoride 2 E 435 295 -140 1.477
C10H8 naphthalene 39 B3g 1624 2070 446 0.784
C4H5N Pyrrole 15 B1 621 906 285 0.685
C4H4O Furan 8 A1 871 623 -248 1.398
C4H4O Furan 11 A2 603 278 -325 2.168
C4H4O Furan 21 B2 873 713 -160 1.224
C4H4S Thiophene 14 B1 452 334 -118 1.353
C5H5N Pyridine 17 B1 700 568 -132 1.233
C2F4 Tetrafluoroethylene 5 B1u 1186 923 -263 1.285
C2F4 Tetrafluoroethylene 7 B2g 508 803 295 0.633
CO2 Carbon dioxide 1 Σg 1333 951 -382 1.402
CH3NHCH3 Dimethylamine 1 A' 3335 2839 -496 1.175
C2Cl4 Tetrachloroethylene 11 B3g 347 281 -66 1.237
C5H8 Cyclopentene 18 A' 254 98 -156 2.597
C4H6 Bicyclo[1.1.0]butane 12 A2 909 697 -212 1.304
C4H6 Bicyclo[1.1.0]butane 17 B1 980 748 -232 1.311
C5H8 Bicyclo[2.1.0]pentane 30 A" 879 715 -164 1.230
C3H4N2 1H-Pyrazole 17 A" 833 1199 366 0.695
C3H3NO Isoxazole 17 A" 632 387 -245 1.633
C3H4N2 1H-Imidazole 16 A" 831 1437 606 0.578
C3H4N2 1H-Imidazole 18 A" 674 1017 343 0.663
C3H3NO Oxazole 18 A" 607 245 -362 2.474
C2H3N3 1H-1,2,4-Triazole 12 A' 965 688 -277 1.403
C2H3N3 1H-1,2,4-Triazole 17 A" 660 423 -237 1.562
C4H4N2 Pyrazine 14 B2g 756 438 -318 1.726
C4H4N2 Pyrazine 16 B2u 1411 1939 528 0.728
N2H4 Hydrazine 1 A 3398 2815 -583 1.207
CF2O Carbonic difluoride 4 B1 774 492 -282 1.574
CF3CN Acetonitrile, trifluoro- 3 A1 802 589 -213 1.362
C2H4S Thiirane 14 B2 1051 842 -209 1.248
C3H6O Oxetane 8 A1 908 582 -326 1.560
C3H6O Oxetane 18 B1 90 198 109 0.453
C3O2 Carbon suboxide 4 Σu 1573 1201 -372 1.310
C3O2 Carbon suboxide 7 Πu 61 213 152 0.287
C5H6 1,3-Cyclopentadiene 16 B1 925 1399 474 0.661
C3H8O2S (Methylsulphonyl)ethane 33 ?a 257 207 -50 1.240
C5H6S Thiophene, 3-methyl- 19 A' 542 449 -93 1.206
C5H6S Thiophene, 3-methyl- 26 A" 685 991 306 0.691
C5H6S Thiophene, 3-methyl- 28 A" 464 354 -110 1.312
CH3SSCH3 Disulfide, dimethyl 12 A 134 213 79 0.630
C4H2N2 Fumaronitrile 11 Bg 845 1242 397 0.680
C3H7N Cyclopropylamine 14 A' 762 476 -286 1.602
C3H7N Cyclopropylamine 26 A" 396 222 -174 1.785
C4H6 Cyclobutene 17 B1 635 908 273 0.699
C4N2 2-Butynedinitrile 6 Πg 504 902 398 0.559
C4H6O Cyclobutanone 20 B1 63 225 162 0.280
Si2H6 disilane 1 A1g 2152 2697 545 0.798
Si2H6 disilane 12 Eu 379 762 383 0.498
C2H5 Ethyl radical 9 A' 528 948 420 0.557
CH2NH Methanimine 1 A' 3263 2856 -407 1.142
C2H Ethynyl radical 3 Π 372 1247 875 0.298
CH3 Methyl radical 4 E' 1396 1859 463 0.751
CF3 Trifluoromethyl radical 2 A1 701 482 -219 1.455
CF3 Trifluoromethyl radical 4 E 509 387 -122 1.315
C3H3 Propargyl radical 6 B1 687 1283 596 0.536
OH Hydroxyl radical 1 Σ 3738 2762 -976 1.353
NF2 Difluoroamino radical 2 A1 573 372 -201 1.542
CHOCHCHCH3 2-Butenal 27 A" 122 87 -35 1.407
C4H5N Cyclopropanecarbonitrile 12 A' 736 599 -137 1.229
C4H5N Cyclopropanecarbonitrile 24 A" 222 158 -64 1.407
C4H6 Methylenecyclopropane 23 B2 792 421 -371 1.883
HCP HCP 3 Π 674 1220 545 0.553
SO2 Sulfur dioxide 2 A1 518 262 -256 1.977
LiH Lithium Hydride 1 Σ 1405 2865 1459 0.491
MgH2 magnesium dihydride 3 Πu 440 4657 4217 0.094
N2 Nitrogen diatomic 1 Σg 2359 1760 -598 1.340
HNO2 Nitrous acid 5 A' 596 409 -187 1.458
NF3 Nitrogen trifluoride 2 A1 647 334 -313 1.935
NF3 Nitrogen trifluoride 4 E 492 326 -166 1.508
SiF4 Silicon tetrafluoride 1 A1 800 617 -183 1.297
SiF4 Silicon tetrafluoride 4 T2 389 291 -98 1.339
BeH2 beryllium dihydride 3 Πu 698 4948 4250 0.141
D2O Deuterium oxide 1 A1 2671 1988 -683 1.344
HSO3F Fluorosulfonic acid 9 A 518 212 -306 2.447
HSO3F Fluorosulfonic acid 11 A 390 198 -192 1.974
FNO Nitrosyl fluoride 3 A' 520 394 -126 1.319
HOCl hypochlorous acid 1 A' 3609 2762 -847 1.307
SiH4 Silane 1 A1 2187 2679 492 0.816
SiHCl3 Trichlorosilane 1 A1 2261 2727 466 0.829
NO2 Nitrogen dioxide 2 A1 750 436 -314 1.722
LiO lithium oxide 1 Σ 815 1218 403 0.669
AlS Aluminum sulfide 1 Σ 617 994 377 0.621
BO boron monoxide 1 Σ 1885 1489 -396 1.266
F3PO Phosphoryl fluoride 3 A1 472 221 -251 2.135
F3PO Phosphoryl fluoride 5 E 482 266 -216 1.814
SiH3F monofluorosilane 1 A1 2206 2696 490 0.818
ND3 Ammonia-d3 3 E 2564 2072 -492 1.238
BF Boron monofluoride 1 Σ 1402 1019 -384 1.377
NH2 Amino radical 1 A1 3219 2729 -491 1.180
NH Imidogen 1 Σ 3283 2773 -509 1.184
SiH Silylidyne 1 Σ 2043 2727 684 0.749
AlH aluminum monohydride 1 Σ 1682 2728 1046 0.617
AlH2 aluminum dihydride 3 B2 1807 2745 938 0.658
B2H6 Diborane 2 Ag 2104 2743 639 0.767
B2H6 Diborane 4 Ag 794 1162 368 0.683
B2H6 Diborane 7 B1g 915 1323 408 0.692
B2H6 Diborane 9 B1u 973 786 -187 1.237
B2H6 Diborane 15 B3g 1012 1781 769 0.568
B2H6 Diborane 17 B3u 1602 2717 1115 0.590
SSO Disulfur monoxide 3 A' 380 211 -169 1.798
C5H10 Cyclopropane, 1,1-dimethyl- 11 A1 678 515 -163 1.316
NaCl Sodium Chloride 1 Σ 365 722 357 0.505
N2O4 Dinitrogen tetroxide 6 B1u 755 516 -240 1.465
ClNO2 Nitryl chloride 4 B1 652 440 -212 1.482
SiH3F monofluorosilane 4 E 2196 2743 547 0.800
HOF Hypofluorous acid 2 A' 1393 1138 -255 1.224
MgH magnesium monohydride 1 Σ 1493 2734 1242 0.546
B2H6 Diborane 8 B1u 1915 2938 1023 0.652
B2H6 Diborane 10 B2g 1768 2715 947 0.651
B2H6 Diborane 14 B2u 368 793 425 0.464
B2H6 Diborane 16 B3u 2525 3051 526 0.827
ClS2 Sulfur chloride 3 A' 196 149 -47 1.313
CH3COCH3 Acetone 12 A2 77 243 166 0.317
CHONH2 formamide 12 A" 289 595 307 0.485
CH3CHF2 Ethane, 1,1-difluoro- 11 A' 468 340 -128 1.376
CCl2O Phosgene 6 B2 440 342 -98 1.286
CF2Cl2 difluorodichloromethane 3 A1 458 307 -151 1.494
CF2Cl2 difluorodichloromethane 9 B2 446 275 -171 1.621
CF4 Carbon tetrafluoride 1 A1 909 617 -292 1.473
C4H4N2 1,3-Diazine 16 B1 347 157 -190 2.208
C4H4N2 1,3-Diazine 19 B2 1411 1883 472 0.749
N2H4 Hydrazine 9 B 3314 2743 -571 1.208
C3O2 Carbon suboxide 2 Σg 786 609 -177 1.290
CH3PH2 Methyl phosphine 3 A' 2297 2718 421 0.845
CH3SiH3 methyl silane 8 E 2169 2745 576 0.790
Si2H6 disilane 3 A1g 434 670 236 0.648
CH2NH Methanimine 8 A" 1127 1537 410 0.733
C2H3 vinyl 7 A' 674 1091 417 0.618
C3H3 Propargyl radical 1 A1 3322 2839 -484 1.170
C4H5N Cyclopropanecarbonitrile 21 A" 880 607 -273 1.450
HSO3F Fluorosulfonic acid 1 A 3602 2763 -839 1.304
HSO3F Fluorosulfonic acid 8 A 551 248 -303 2.218
SiH4 Silane 3 T2 2191 2744 553 0.799
P4 Phosphorus tetramer 1 A1 601 966 366 0.621
P4 Phosphorus tetramer 2 E 361 516 156 0.699
ClOO chloroperoxy radical 2 A' 414 812 398 0.510
Al2 Aluminum diatomic 1 Σg 286 1268 982 0.225
CCl4 Carbon tetrachloride 2 E 217 169 -48 1.281
CH3CH2OH Ethanol 1 A' 3653 2836 -816 1.288
CH3OH Methyl alcohol 1 A' 3681 2835 -846 1.298
CHCl3 Chloroform 6 E 260 192 -68 1.356
C2H2 Acetylene 3 Σu 3289 2789 -500 1.179
CH3NH2 methyl amine 1 A' 3361 2840 -521 1.183
CH3CCH propyne 9 E 633 1018 385 0.622
CH2Cl2 Methylene chloride 4 A1 282 218 -64 1.294
C3H6 Cyclopropane 11 E' 866 459 -407 1.886
C2H4O Ethylene oxide 14 B2 1151 898 -253 1.282
CH3COCl Acetyl Chloride 15 A" 166 255 89 0.652
C4H5N Pyrrole 1 A1 3531 2828 -703 1.248
C4H5N Pyrrole 13 B1 827 1411 585 0.586
C4H5N Pyrrole 11 A2 692 1138 446 0.608
C5H5N Pyridine 22 B2 1442 1882 440 0.766
C2F4 Tetrafluoroethylene 11 B3g 551 394 -157 1.398
CO2 Carbon dioxide 2 Σu 2349 1821 -528 1.290
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6 A2 876 1330 454 0.658
C4H6 Bicyclo[1.1.0]butane 9 A1 423 325 -97 1.300
C8H8 cubane 12 T1u 853 702 -151 1.216
C8H8 cubane 9 T1g 1130 821 -309 1.376
C8H8 cubane 7 Eu 1151 785 -366 1.466
C3H3NO Isoxazole 12 A' 856 667 -189 1.284
C3H4N2 1H-Imidazole 1 A' 3517 2828 -689 1.244
C3H4N2 1H-Imidazole 20 A" 621 511 -110 1.216
C3H3NO Oxazole 13 A' 854 626 -228 1.365
CF2O Carbonic difluoride 1 A1 1928 1580 -348 1.220
CF2O Carbonic difluoride 3 A1 584 401 -183 1.455
C2N2 Cyanogen 4 Πg 503 784 281 0.642
C2N2 Cyanogen 5 Πu 234 349 115 0.671
C6H6 Fulvene 16 B1 926 1445 519 0.641
C3H6O Oxetane 23 B2 1228 935 -293 1.314
CH3F Methyl fluoride 6 E 1182 984 -198 1.201
C4N2 2-Butynedinitrile 8 Πu 472 683 211 0.691
C4N2 2-Butynedinitrile 7 Πg 263 400 137 0.658
H2 Hydrogen diatomic 1 Σg 4401 3788 -613 1.162
CH3OCH2CN Methoxyacetonitrile 22 A" 347 497 150 0.698
CH3OCH2CN Methoxyacetonitrile 15 A' 243 197 -46 1.235
C4H9N Cyclobutylamine 22 A" 3411 2847 -564 1.198
HO2 Hydroperoxy radical 1 A' 3436 2763 -674 1.244
HO2 Hydroperoxy radical 3 A' 1098 911 -187 1.205
CF Fluoromethylidyne 1 Σ 1308 992 -316 1.319
C4H6 Methylenecyclopropane 17 B1 360 618 258 0.583
C4H6 Methylenecyclopropane 7 A1 1002 781 -221 1.282
NH3 Ammonia 1 A1 3337 2721 -616 1.226
Cl2O Dichlorine monoxide 2 A1 296 203 -93 1.456
P2 Phosphorus diatomic 1 Σg 781 1184 403 0.660
F3PO Phosphoryl fluoride 6 E 336 223 -113 1.507
SiCl2 Dichlorosilylene 3 B2 509 743 233 0.686
BeH beryllium monohydride 1 Σ 2061 2825 763 0.730
SiH3 silyl 1 A1 2136 2695 559 0.793
SiH2 silicon dihydride 1 A1 1996 2711 715 0.736
HDO Water-d1 1 A' 3707 2782 -925 1.332
C3H4O2 β–Propiolactone 13 A' 513 360 -153 1.423
C2H4 Ethylene 2 Ag 1623 2025 402 0.801
HCN Hydrogen cyanide 1 Σ 3312 2831 -481 1.170
HNCO Isocyanic acid 1 A' 3538 2781 -758 1.272
CF3Cl Methane, chlorotrifluoro- 3 A1 476 305 -171 1.562
CF3Cl Methane, chlorotrifluoro- 5 E 563 326 -237 1.724
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 515 -117 1.227
C10H8 naphthalene 4 Ag 1460 1933 473 0.755
C10H8 naphthalene 31 B2u 1506 2034 528 0.740
CHCCH2CH3 1-Butyne 1 A' 3332 2837 -495 1.175
C4H4S Thiophene 8 A1 608 474 -134 1.283
C4H4S Thiophene 9 A2 867 1424 557 0.609
CH2CHCH3 Propene 17 A" 1045 1446 401 0.722
CH3CH2CHO Propanal 14 A' 668 556 -112 1.202
C4H8O2 1,4-Dioxane 19 Au 288 212 -76 1.359
C3H4N2 1H-Pyrazole 15 A' 908 684 -224 1.328
CH2N4 1H-Tetrazole 11 A' 925 664 -261 1.393
C4H4N2 Pyridazine 13 A2 421 297 -124 1.420
C4H4N2 Pyridazine 23 B2 1009 839 -170 1.203
C4H4N2 Pyrazine 12 B1u 1018 839 -179 1.214
CH3CF3 Ethane, 1,1,1-trifluoro- 4 A1 828 653 -175 1.268
CH3CF3 Ethane, 1,1,1-trifluoro- 12 E 365 302 -63 1.208
C3H8O2S (Methylsulphonyl)ethane 28 ?a 519 333 -186 1.558
C3H8O2S (Methylsulphonyl)ethane 30 ?a 384 254 -130 1.512
C4H2N2 Fumaronitrile 15 Bu 1259 1686 427 0.747
C3H7N Cyclopropylamine 16 A" 3412 2857 -555 1.194
C3H7N Cyclopropylamine 23 A" 940 715 -225 1.314
C3H7N Cyclopropylamine 25 A" 830 435 -395 1.908
C6H5 phenyl 22 B2 1432 1915 483 0.748
LiCl lithium chloride 1 Σ 643 1112 469 0.578
NaF sodium fluoride 1 Σ 536 834 298 0.642
PF3 Phosphorus trifluoride 2 A1 487 285 -202 1.709
PF3 Phosphorus trifluoride 4 E 344 246 -98 1.399
Cl3PO Phosphoryl chloride 5 E 333 217 -116 1.533
Cl3PO Phosphoryl chloride 6 E 187 142 -45 1.321
N2O4 Dinitrogen tetroxide 4 Au 82 162 80 0.508
PH2 Phosphino radical 1 A1 2310 2720 410 0.849
HPO HPO 1 A' 2095 2722 627 0.770
HOF Hypofluorous acid 1 A' 3537 2763 -774 1.280
B2H6 Diborane 13 B2u 950 2042 1092 0.465
ClS2 Sulfur chloride 2 A' 450 661 211 0.681
CH3CCl3 Ethane, 1,1,1-trichloro- 12 E 239 188 -51 1.272
CHONH2 formamide 11 A" 603 1024 422 0.588
CH3CHF2 Ethane, 1,1-difluoro- 10 A' 569 435 -134 1.308
CCl2O Phosgene 4 B1 580 409 -171 1.417
CFCl3 Trichloromonofluoromethane 5 E 394 266 -128 1.482
CFCl3 Trichloromonofluoromethane 6 E 241 184 -57 1.310
CF2Cl2 difluorodichloromethane 2 A1 667 540 -127 1.234
CF2Cl2 difluorodichloromethane 4 A1 262 194 -68 1.349
CF2Cl2 difluorodichloromethane 5 A2 322 240 -82 1.340
CF2Cl2 difluorodichloromethane 7 B1 437 280 -157 1.562
CHClCCl2 Trichloroethylene 10 A" 780 1183 402 0.660
C4H4N2 1,3-Diazine 15 B1 719 478 -241 1.503
N2H4 Hydrazine 8 B 3350 2816 -534 1.190
C3O2 Carbon suboxide 1 Σg 2196 1716 -480 1.280
C3O2 Carbon suboxide 6 Πu 550 859 309 0.640
CH3PH2 Methyl phosphine 11 A" 2312 2728 416 0.848
Si2H6 disilane 7 Eg 2155 2744 589 0.785
Si2H6 disilane 10 Eu 2179 2744 565 0.794
C4H5N Cyclopropanecarbonitrile 22 A" 821 567 -254 1.448
NaH sodium hydride 1 Σ 1172 2737 1565 0.428
PCl3 Phosphorus trichloride 2 A1 252 182 -70 1.388
PCl3 Phosphorus trichloride 4 E 198 149 -49 1.332
H2O Water 3 B2 3756 2782 -974 1.350
HSO3F Fluorosulfonic acid 7 A 562 253 -309 2.219
HSO3F Fluorosulfonic acid 12 A 266 119 -147 2.237
P4 Phosphorus tetramer 3 T2 467 713 246 0.655
NaO sodium monoxide 1 Σ 492 876 383 0.562
BH Boron monohydride 1 Σ 2367 2799 432 0.846
DOCl Hypochlorous acid-d 1 A' 2666 2012 -653 1.325
N2F2 Dinitrogen difluoride, (E)- 3 Ag 603 380 -223 1.586
MgCl magnesium monochloride 1 Σ 462 713 251 0.648
ClOO chloroperoxy radical 1 A' 1443 975 -468 1.479
BeO beryllium oxide 1 Σ 1457 1120 -337 1.301
CH3OCH2CN Methoxyacetonitrile 23 A" 170 252 82 0.676
C2H Ethynyl radical 1 Σ 3299 2833 -466 1.164
C4H9N Cyclobutylamine 21 A' 174 135 -39 1.288
HO2 Hydroperoxy radical 2 A' 1392 1142 -249 1.218
C4H6 Methylenecyclopropane 8 A1 723 414 -309 1.746
HF Hydrogen fluoride 1 Σ 4138 2749 -1390 1.505
NH3 Ammonia 3 E 3444 2804 -640 1.228
H2O2 Hydrogen peroxide 1 A 3599 2786 -813 1.292
H2O2 Hydrogen peroxide 5 B 3608 2761 -847 1.307
HNO2 Nitrous acid 1 A' 3591 2767 -824 1.298
F2O Difluorine monoxide 2 A1 461 336 -125 1.370
D2O Deuterium oxide 3 B2 2788 2039 -749 1.368
ClF3 Chlorine trifluoride 6 B2 442 213 -229 2.072
H2S2 HSSH 4 A 417 220 -198 1.899
SiH3Cl chlorosilane 4 E 2195 2743 548 0.800
BeS beryllium sulfide 1 Σ 998 1434 436 0.696
SiH3 silyl 3 E 2185 2743 558 0.797
SiH2 silicon dihydride 3 B2 1993 2742 749 0.727
FO2 Dioxygen monofluoride 2 A' 579 39 -540 14.881
C3H4O2 β–Propiolactone 21 A" 113 200 87 0.566
HNCO Isocyanic acid 2 A' 2269 1840 -429 1.233
CH2CCl2 Ethene, 1,1-dichloro- 7 B1 875 1426 551 0.614
CF3Cl Methane, chlorotrifluoro- 2 A1 781 580 -201 1.347
C10H8 naphthalene 32 B2u 1361 1874 513 0.726
C4H4S Thiophene 10 A2 688 1036 348 0.664
C4H4S Thiophene 12 B1 839 1377 538 0.609
CHClCHCl Ethene, 1,2-dichloro-, (E)- 10 Bu 1200 1625 425 0.738
C5H8 Bicyclo[2.1.0]pentane 32 A" 758 481 -277 1.574
C3H4N2 1H-Pyrazole 14 A' 924 691 -233 1.338
C3H4N2 1H-Pyrazole 20 A" 623 494 -129 1.262
CH2N4 1H-Tetrazole 10 A' 969 682 -287 1.421
CH2N4 1H-Tetrazole 13 A" 663 961 298 0.690
CH2N4 1H-Tetrazole 15 A" 578 476 -102 1.215
C4H4N2 Pyridazine 12 A2 751 541 -210 1.389
CH3CF3 Ethane, 1,1,1-trifluoro- 5 A1 606 380 -226 1.595
CH3CCCH3 2-Butyne 16 E" 371 651 280 0.570
C3H8O2S (Methylsulphonyl)ethane 29 ?a 491 263 -228 1.865
C3H7N Cyclopropylamine 24 A" 884 632 -252 1.398
C5H10 Cyclopropane, 1,1-dimethyl- 10 A1 928 711 -217 1.305
C5H10 Cyclopropane, 1,1-dimethyl- 18 A2 961 708 -253 1.357
C5H10 Cyclopropane, 1,1-dimethyl- 27 B1 830 474 -356 1.752
CH3OH Methyl alcohol 12 A" 200 441 241 0.453
CH3CCH propyne 1 A1 3334 2835 -499 1.176
CH2CHCl Ethene, chloro- 10 A" 941 1438 497 0.654
CH3CH2NH2 Ethylamine 15 A" 3412 2838 -574 1.202
C2H4O Ethylene oxide 5 A1 877 375 -502 2.340
C2H4O Ethylene oxide 8 A2 860 658 -202 1.308
CH2CF2 Ethene, 1,1-difluoro- 5 A1 550 420 -130 1.310
CHF3 Methane, trifluoro- 2 A1 1117 819 -298 1.364
C3H6O 2-Propen-1-ol 24 A 188 100 -88 1.872
C6H5Cl chlorobenzene 24 B2 1448 1909 461 0.758
C4H5N Pyrrole 10 A2 864 1400 536 0.617
C5H5N Pyridine 18 B1 403 253 -151 1.595
C2F4 Tetrafluoroethylene 2 Ag 778 588 -190 1.324
C2F4 Tetrafluoroethylene 6 B1u 558 440 -118 1.267
C8H8 cubane 6 Eg 912 728 -184 1.253
C3H4N2 1H-Imidazole 21 A" 539 417 -122 1.292
C3H4N2 1H-Imidazole 14 A' 923 699 -224 1.320
CF2O Carbonic difluoride 2 A1 965 690 -275 1.399
CF3CN Acetonitrile, trifluoro- 7 E 463 319 -144 1.450
CH2CO Ketene 5 B1 588 1085 497 0.542
C5H12 Propane, 2,2-dimethyl- 12 T1 203 306 103 0.664
C6H6 Fulvene 17 B1 907 1410 503 0.643
C5H6 1,3-Cyclopentadiene 13 A2 700 1020 320 0.686
CH3COF Acetyl fluoride 15 A" 123 252 129 0.489
C6H10 1,5-Hexadiene 29 Bg 264 149 -115 1.768
CH3CHCHCH3 2-Butene, (E)- 30 Bu 261 394 133 0.663
CO Carbon monoxide 1 Σ 2170 1779 -391 1.220
H2CS Thioformaldehyde 2 A1 1456 1921 466 0.758
C6H5 phenyl 4 A1 1497 1907 410 0.785
NF2 Difluoroamino radical 1 A1 1075 844 -231 1.274
Cl3PO Phosphoryl chloride 3 A1 266 150 -116 1.779
N2O4 Dinitrogen tetroxide 3 Ag 265 410 145 0.646
B2H6 Diborane 1 Ag 2524 3135 611 0.805
B2H6 Diborane 3 Ag 1180 1598 418 0.738
CH3COCH3 Acetone 17 B1 125 266 141 0.471
CH3CCl3 Ethane, 1,1,1-trichloro- 5 A1 344 260 -84 1.325
CH3CCl3 Ethane, 1,1,1-trichloro- 11 E 351 284 -67 1.234
CH2CHF Ethene, fluoro- 10 A" 940 1441 501 0.652
CHONH2 formamide 2 A' 3439 2815 -624 1.222
CFCl3 Trichloromonofluoromethane 3 A1 350 234 -116 1.495
CF4 Carbon tetrafluoride 4 T2 631 344 -287 1.837
C4H4N2 1,3-Diazine 11 A2 398 253 -145 1.576
N2H4 Hydrazine 2 A 3329 2779 -550 1.198
CH3SiH3 methyl silane 2 A1 2166 2697 531 0.803
CH3SiH3 methyl silane 12 E 540 802 262 0.673
C4H6O Cyclobutanone 9 A1 667 538 -129 1.240
C4H6O Cyclobutanone 27 B2 457 365 -92 1.251
Si2H6 disilane 4 A1u 131 214 83 0.612
Si2H6 disilane 5 A2u 2154 2695 541 0.799
Si2H6 disilane 8 Eg 929 1329 400 0.699
CH3 Methyl radical 2 A2" 606 1254 647 0.484
CF3 Trifluoromethyl radical 1 A1 1089 617 -472 1.765
C2H3 vinyl 8 A" 895 1282 387 0.698
C3H3 Propargyl radical 7 B1 490 1078 588 0.455
C4H5N Cyclopropanecarbonitrile 20 A" 1088 717 -371 1.518
MgH2 magnesium dihydride 2 Σu 1572 2789 1217 0.564
H2O Water 1 A1 3657 2743 -914 1.333
HSO3F Fluorosulfonic acid 10 A 409 208 -201 1.968
SiH4 Silane 2 E 975 1395 420 0.699
ND3 Ammonia-d3 1 A1 2420 1956 -464 1.237
N2F2 Dinitrogen difluoride, (E)- 6 Bu 423 295 -128 1.436
CCl4 Carbon tetrachloride 4 T2 314 210 -104 1.494
HCOOH Formic acid 1 A' 3570 2802 -768 1.274
HCOOH Formic acid 8 A" 1033 857 -176 1.206
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 272 -61 1.224
C2H2 Acetylene 1 Σg 3374 2873 -501 1.174
CH3NH2 methyl amine 10 A" 3427 2837 -590 1.208
CH3CCH propyne 10 E 328 471 143 0.696
CH3CH2NH2 Ethylamine 1 A' 3345 2836 -509 1.179
C3H6 Cyclopropane 4 A1" 1126 652 -474 1.727
CHF3 Methane, trifluoro- 6 E 507 321 -186 1.578
CHF3 Methane, trifluoro- 3 A1 700 420 -280 1.668
C3H3N acrylonitrile 12 A" 972 1448 476 0.671
C3H6O 2-Propen-1-ol 1 A 3675 2856 -819 1.287
C4H5N Pyrrole 24 B2 866 692 -173 1.250
C4H5N Pyrrole 14 B1 722 1150 428 0.628
C4H5N Pyrrole 9 A1 882 696 -186 1.267
C4H5N Pyrrole 12 A2 614 509 -105 1.206
C4H6 Bicyclo[1.1.0]butane 13 A2 838 478 -360 1.754
C4H6 Bicyclo[1.1.0]butane 18 B1 737 446 -291 1.651
C8H8 cubane 8 Eu 617 500 -117 1.234
C3H3NO Isoxazole 18 A" 595 260 -335 2.291
C3H4N2 1H-Imidazole 15 A' 898 678 -220 1.324
C3H4N2 1H-Imidazole 17 A" 758 1196 438 0.634
C3H3NO Oxazole 12 A' 899 685 -214 1.312
C2H3N3 1H-1,2,4-Triazole 13 A' 930 682 -248 1.363
C2H3N3 1H-1,2,4-Triazole 18 A" 640 275 -365 2.327
CF2O Carbonic difluoride 6 B2 626 411 -215 1.525
CF3CN Acetonitrile, trifluoro- 4 A1 522 325 -197 1.606
C3H6O Oxetane 10 A2 1283 1055 -228 1.217
C5H6 1,3-Cyclopentadiene 10 A1 802 639 -163 1.255
CH3COF Acetyl fluoride 9 A' 598 443 -155 1.349
C4H6S Thiophene, 2,3-dihydro- 25 A 513 418 -95 1.228
C4H6S Thiophene, 2,5-dihydro- 9 A1 506 406 -100 1.246
CH3OCH2CN Methoxyacetonitrile 24 A" 113 66 -47 1.709
C4H9N Cyclobutylamine 1 A' 3345 2850 -495 1.174
C4H6 Methylenecyclopropane 24 B2 290 172 -118 1.683
HNO2 Nitrous acid 6 A" 543 238 -305 2.280
NF3 Nitrogen trifluoride 1 A1 1032 813 -219 1.270
BeH2 beryllium dihydride 2 Σu 2159 2963 804 0.729
ClF3 Chlorine trifluoride 3 A1 328 213 -115 1.539
SiCl4 Silane, tetrachloro- 4 T2 221 184 -37 1.203
O3 Ozone 2 A1 705 383 -322 1.842
MgS magnesium sulfide 1 Σ 529 1027 499 0.515
SiH3Cl chlorosilane 1 A1 2201 2696 495 0.816
F3PO Phosphoryl fluoride 2 A1 873 650 -223 1.343
NH2 Amino radical 3 B2 3301 2820 -482 1.171
NF nitrogen fluoride 1 Σ 1141 947 -194 1.205
HNO Nitrosyl hydride 3 A' 1501 1144 -357 1.312
DF Hydrofluoric acid-d 1 Σ 2998 1993 -1005 1.505
AlH2 aluminum dihydride 1 A1 1770 2712 942 0.653
C3H4O2 β–Propiolactone 12 A' 746 541 -205 1.379
C2H4 Ethylene 6 B1u 1444 1882 439 0.767
C2H4 Ethylene 7 B2g 940 1494 554 0.629
CH2F2 Methane, difluoro- 4 A1 529 353 -176 1.499
CH2F2 Methane, difluoro- 7 B1 1178 849 -329 1.387
C4H4O Furan 14 B1 613 207 -406 2.968
CHClCHCl Ethene, 1,2-dichloro-, (E)- 8 Bg 763 1160 397 0.658
C5H8 Bicyclo[2.1.0]pentane 31 A" 786 583 -203 1.349
C3H4N2 1H-Pyrazole 1 A' 3523 2828 -695 1.246
C3H4N2 1H-Pyrazole 16 A" 879 1376 497 0.639
C3H4N2 1H-Pyrazole 21 A" 516 383 -133 1.348
CH2N4 1H-Tetrazole 1 A' 3447 2821 -626 1.222
C4H4N2 Pyrazine 24 B3u 418 163 -255 2.557
CH3CF3 Ethane, 1,1,1-trifluoro- 11 E 540 349 -191 1.549
C3H8O2S (Methylsulphonyl)ethane 32 ?a 324 221 -103 1.468
CH3SSCH3 Disulfide, dimethyl 13 A 117 86 -31 1.366
CH3SSCH3 Disulfide, dimethyl 24 B 134 217 83 0.616
C3H7N Cyclopropylamine 1 A' 3348 2853 -495 1.173
C3H7N Cyclopropylamine 27 A" 254 199 -55 1.280