Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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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
B3LYPultrafine/3-21G
Calculated values were scaled by 0.9649.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 369 | 169 | 0.543 |
CH3SOCH3 | Dimethyl sulfoxide | 10 | A' | 672 | 520 | -152 | 1.293 | |
CH3SOCH3 | Dimethyl sulfoxide | 11 | A' | 382 | 287 | -95 | 1.330 | |
CH3SOCH3 | Dimethyl sulfoxide | 12 | A' | 308 | 240 | -68 | 1.284 | |
CH3SOCH3 | Dimethyl sulfoxide | 22 | A" | 695 | 540 | -155 | 1.287 | |
CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 222 | -111 | 1.501 | |
C2H6O2S | Dimethyl sulfone | 7 | A1 | 703 | 533 | -170 | 1.320 | |
C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 381 | -115 | 1.302 | |
C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 231 | -63 | 1.271 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 192 | -134 | 1.695 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 266 | -130 | 1.488 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 154 | -108 | 1.697 | |
C2H6O2S | Dimethyl sulfone | 26 | B2 | 771 | 597 | -174 | 1.291 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 301 | -164 | 1.544 | |
CH3SH+ | Methanethiol cation | 8 | A' | 687 | 527 | -160 | 1.304 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 452 | -252 | 1.559 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 113 | -172 | 2.526 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 714 | -182 | 1.256 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 547 | -191 | 1.350 | |
CH3SCH3+ | dimethyl sulfide cation | 6 | A1 | 678 | 534 | -144 | 1.270 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 82 | -90 | 2.089 | |
CF2Cl2 | difluorodichloromethane | 9 | B2 | 446 | 358 | -88 | 1.247 | |
CF3Cl | Methane, chlorotrifluoro- | 3 | A1 | 476 | 372 | -104 | 1.278 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 415 | -1027 | 3.478 | |
CH3CH2CH2CH3 | Butane | 7 | Ag | 1361 | 812 | -549 | 1.677 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2938 | 1477 | 0.497 | |
CH3CH2CH2CH3 | Butane | 35 | Bu | 964 | 3000 | 2036 | 0.321 | |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 10 | A | 125 | 99 | -26 | 1.263 | |
C3H6O | 2-Propen-1-ol | 22 | A | 377 | 300 | -77 | 1.256 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 100 | -88 | 1.880 | |
C2H2O2 | Ethanedial | 7 | torsion | Au | 127 | 198 | 71 | 0.641 |
C3F6 | hexafluoropropene | 21 | A" | 60 | 3 | -57 | 17.330 | |
C4H8 | cyclobutane | 6 | torsion | A1 | 199 | 154 | -45 | 1.290 |
CH2N4 | 1H-Tetrazole | 11 | A' | 925 | 737 | -188 | 1.255 | |
N2H4 | Hydrazine | 6 | A | 780 | 621 | -159 | 1.255 | |
CBrCl2F | bromodichlorofluoromethane | 7 | A" | 838 | 668 | -170 | 1.255 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 986 | -405 | 1.411 | |
C2N2 | Cyanogen | 4 | Πg | 503 | 762 | 259 | 0.660 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 937 | -291 | 1.310 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 148 | 87 | 0.413 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 526 | 302 | 0.426 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 713 | -2366 | 4.321 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 181 | -78 | 1.434 | |
C2H4F2 | 1,2-difluoroethane | 18 | Bu | 295 | 224 | -71 | 1.318 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 777 | -219 | 1.281 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -127 | -577 | -3.546 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 549 | 212 | 0.614 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 541 | -181 | 1.335 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | -82 | -278 | -2.370 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 412 | 155 | 0.623 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 271 | -79 | 1.294 | |
CHFClI | fluorochloroiodomethane | 5 | A | 764 | 613 | -151 | 1.247 | |
CFCl | chlorofluoromethylene | 2 | A' | 753 | 604 | -149 | 1.246 | |
CFCl | chlorofluoromethylene | 3 | A' | 447 | 335 | -112 | 1.332 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 511 | -236 | 1.463 | |
CFCl2 | dichlorofluoromethyl radical | 5 | A" | 919 | 705 | -214 | 1.303 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 495 | -155 | 1.314 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 476 | -131 | 1.275 |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 424 | -192 | 1.452 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 355 | -170 | 1.478 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 230 | -117 | 1.511 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 419 | 185 | 0.559 |
ClCO | carbonyl monochloride | 2 | A' | 570 | 347 | -223 | 1.642 | |
ClCO | carbonyl monochloride | 3 | A' | 335 | 122 | -213 | 2.744 | |
HCCN | cyanomethylene | 4 | Π | 383 | 595 | 212 | 0.643 | |
HCCN | cyanomethylene | 5 | Π | 129 | 375 | 246 | 0.343 | |
CH3SO2NH2 | methanesulfonamide | 10 | A' | 778 | 598 | -180 | 1.300 | |
CH3SO2NH2 | methanesulfonamide | 11 | A' | 689 | 528 | -161 | 1.304 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 385 | -148 | 1.384 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 325 | -168 | 1.517 | |
CH3SO2NH2 | methanesulfonamide | 14 | A' | 318 | 234 | -84 | 1.359 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 283 | -146 | 1.515 | |
CHCl2 | dichloromethyl radical | 6 | A" | 902 | 717 | -185 | 1.259 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -216 | -618 | -1.863 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 917 | -234 | 1.255 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 413 | -105 | 1.255 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 1064 | -297 | 1.279 | |
SO3 | Sulfur trioxide | 1 | A1' | 1065 | 810 | -255 | 1.314 | |
SO3 | Sulfur trioxide | 2 | A2" | 498 | 300 | -198 | 1.658 | |
SO3 | Sulfur trioxide | 3 | E' | 1391 | 1069 | -322 | 1.301 | |
SO3 | Sulfur trioxide | 4 | E' | 530 | 387 | -143 | 1.369 | |
PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 456 | -119 | 1.261 | |
PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 422 | -111 | 1.262 | |
PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 392 | -128 | 1.327 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 738 | -212 | 1.287 |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 76 | -295 | 4.880 |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 445 | -109 | 1.245 | |
HN3+ | Hydrazoic acid cation | 4 | A' | 850 | 559 | -291 | 1.521 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 384 | -108 | 1.282 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 398 | -134 | 1.336 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 125 | -103 | 1.823 | |
SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 271 | -82 | 1.303 | |
SeF6 | Selenium hexafluoride | 4 | T1u | 437 | 342 | -95 | 1.279 | |
SeF6 | Selenium hexafluoride | 5 | T2g | 405 | 309 | -96 | 1.309 | |
SeF6 | Selenium hexafluoride | 6 | T2u | 264 | 188 | -76 | 1.402 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 41 | -31 | 1.763 | |
SiBr4 | Silicon tetrabromide | 1 | A1 | 249 | 198 | -51 | 1.255 | |
ClF3 | Chlorine trifluoride | 1 | A1 | 752 | 593 | -159 | 1.268 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 201 | -127 | 1.628 | |
ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 236 | -92 | 1.388 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 275 | -167 | 1.609 | |
O3 | Ozone | 2 | A1 | 705 | 551 | -154 | 1.279 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 514 | -276 | 1.538 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 249 | -169 | 1.680 | |
OClO- | Chlorine dioxide anion | 3 | B2 | 823 | 589 | -234 | 1.396 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 658 | -288 | 1.438 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 299 | -149 | 1.499 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 707 | -403 | 1.569 | |
GeCl2 | Germanium dichloride | 2 | A1 | 160 | 128 | -32 | 1.248 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 1282 | -336 | 1.262 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 698 | -405 | 1.580 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 183 | -82 | 1.445 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 196 | 87 | 0.556 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -180 | -376 | -1.090 | |
C3 | carbon trimer | 3 | Πu | 63 | 159 | 95 | 0.399 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 441 | 160 | 0.638 | |
PI3 | Phosphorus triiodide | 2 | A1 | 111 | 88 | -23 | 1.264 | |
PI3 | Phosphorus triiodide | 4 | E | 79 | 61 | -18 | 1.304 | |
H2S2 | Disulfane | 3 | A | 515 | 409 | -106 | 1.258 | |
H2S2 | Disulfane | 4 | torsion | A | 417 | 320 | -98 | 1.305 |
SeF4 | Selenium tetrafluoride | 4 | A1 | 156 | 116 | -40 | 1.347 | |
SiI4 | silicon tetraiodide | 1 | A1 | 168 | 134 | -34 | 1.257 | |
XeF2 | Xenon difluoride | 1 | Σg | 517 | 378 | -139 | 1.367 | |
XeF2 | Xenon difluoride | 2 | Σu | 560 | 450 | -110 | 1.244 | |
XeF2 | Xenon difluoride | 3 | Πu | 213 | 168 | -45 | 1.269 | |
XeF4 | Xenon tetrafluoride | 1 | A1g | 554 | 428 | -127 | 1.296 | |
XeF4 | Xenon tetrafluoride | 2 | A2u | 291 | 220 | -71 | 1.322 | |
XeF4 | Xenon tetrafluoride | 3 | B1g | 524 | 410 | -114 | 1.279 | |
XeF4 | Xenon tetrafluoride | 5 | B2u | 216 | 130 | -86 | 1.664 | |
XeF4 | Xenon tetrafluoride | 7 | Eu | 161 | 127 | -34 | 1.270 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1542 | -641 | 1.416 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2134 | 533 | 0.750 | |
SiH2D2 | silane-d2 | 9 | B2 | 862 | 687 | -175 | 1.254 | |
SF2 | sulfur difluoride | 2 | A1 | 355 | 281 | -74 | 1.264 | |
HSSSH | trisulfane | 5 | A' | 240 | 147 | -93 | 1.637 | |
HSSSH | trisulfane | 8 | A" | 480 | 381 | -99 | 1.260 | |
HSiCl | Chlorosilylene | 3 | A' | 523 | 415 | -108 | 1.260 | |
SiCl | Clorosilylidyne | 1 | Σ | 531 | 422 | -109 | 1.258 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 464 | -491 | 2.059 | |
SeCl2 | Selenium Dichloride | 2 | A1 | 153 | 113 | -40 | 1.348 | |
C2H4O4 | Formic acid dimer | 2 | Ag | 2949 | 2132 | -817 | 1.383 | |
C2H4O4 | Formic acid dimer | 18 | Bu | 2939 | 2390 | -548 | 1.229 | |
C2H4O4 | Formic acid dimer | 24 | Bu | 268 | 409 | 141 | 0.656 | |
SiBr+ | Silicon monobromide cation | 1 | Σ | 532 | 415 | -117 | 1.283 | |
NH4 | Ammonium radical | 2 | E | 1581 | 1265 | -316 | 1.250 | |
SCl | sulfur monochloride | 1 | Σ | 577 | 442 | -135 | 1.305 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 550 | -235 | 1.427 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 247 | -312 | 2.264 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 404 | -258 | 1.640 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 372 | 136 | 0.635 | |
FSN | Thiazyl fluoride | 1 | A' | 1372 | 1089 | -283 | 1.260 | |
BH3PH3 | borane phosphine | 5 | A1 | 572 | 390 | -182 | 1.467 | |
AlCN | Aluminum monocyanide | 3 | Π | 132 | 252 | 120 | 0.524 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 609 | 369 | 0.394 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 780 | -256 | 1.329 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 443 | -157 | 1.354 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1075 | -334 | 1.310 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 339 | -119 | 1.352 | |
SSO | Disulfur monoxide | 2 | A' | 679 | 463 | -216 | 1.466 | |
SSO | Disulfur monoxide | 3 | A' | 380 | 269 | -111 | 1.412 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 231 | -261 | 2.126 | |
H3AlO3 | Aluminum hydroxide | 8 | E' | 655 | 518 | -137 | 1.263 | |
SeBr2 | Selenium dibromide | 2 | A1 | 105 | 79 | -26 | 1.328 | |
S2 | Sulfur diatomic | 1 | Σg | 720 | 539 | -181 | 1.336 | |
S2N2 | Disulfur dinitride | 1 | Ag | 913 | 734 | -179 | 1.244 | |
S2N2 | Disulfur dinitride | 4 | B2u | 790 | 520 | -269 | 1.517 | |
S2N2 | Disulfur dinitride | 6 | B3u | 474 | 290 | -184 | 1.636 | |
ClOF3 | Chlorine trifluoride oxide | 1 | A' | 1222 | 822 | -400 | 1.487 | |
ClOF3 | Chlorine trifluoride oxide | 2 | A' | 694 | 539 | -155 | 1.286 | |
ClOF3 | Chlorine trifluoride oxide | 4 | A' | 482 | 310 | -172 | 1.556 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 186 | -133 | 1.717 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 132 | -92 | 1.700 | |
ClOF3 | Chlorine trifluoride oxide | 8 | A" | 499 | 308 | -191 | 1.622 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 240 | -172 | 1.715 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 332 | -208 | 1.625 | |
C5H6 | Propellane | 9 | A2" | 615 | 471 | -144 | 1.304 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2972 | 764 | 0.743 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2191 | 570 | 0.740 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 322 | -168 | 1.523 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 432 | -361 | 1.836 | |
ONNO | NO dimer | 2 | A1 | 239 | 468 | 229 | 0.511 | |
ONNO | NO dimer | 3 | A1 | 135 | 300 | 165 | 0.449 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 223 | 106 | 0.524 |
ONNO | NO dimer | 5 | B2 | 1789 | 1398 | -391 | 1.280 | |
ONNO | NO dimer | 6 | B2 | 429 | 682 | 253 | 0.630 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 492 | 276 | 0.439 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 235 | -235 | 1.998 | |
SSCl2 | Thiothionyl chloride | 1 | A' | 699 | 512 | -187 | 1.366 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 176 | 76 | 0.567 | |
SFCl | Sulfur chloride fluoride | 2 | A' | 552 | 410 | -142 | 1.346 | |
SFCl | Sulfur chloride fluoride | 3 | A' | 277 | 185 | -92 | 1.497 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 199 | -71 | 1.356 | |
BrOO | Bromine dioxide | 1 | A' | 1487 | 1099 | -388 | 1.353 | |
NSO | sulfinyl amidogen | 1 | A' | 1202 | 849 | -353 | 1.416 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 545 | -465 | 1.853 |