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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Calculated > Vibrations > Scale Factors > Scale factor uncertainty |
Scale factor | How many | Source | |
---|---|---|---|
Molecules | Vibrations | ||
0.941 ± 0.040 | 71 | 777 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
Li2 | Lithium diatomic | 1 | Σg | 340 | 346 | 1.018 | 1 | 1 |
CH | Methylidyne | 1 | Σ | 3133 | 2 | 2 | ||
C2 | Carbon diatomic | 1 | Σg | 1901 | 1827 | 0.961 | 3 | 3 |
Si2 | Silicon diatomic | 1 | Σg | 495 | 507 | 1.025 | 4 | 4 |
CN | Cyano radical | 1 | Σ | 2183 | 2042 | 0.936 | 5 | 5 |
PH | phosphorus monohydride | 1 | Σ | 2069 | 2276 | 1.100 | 6 | 6 |
1 | Σ | 2101 | 2319 | 1.104 | 6 | 7 | ||
P2 | Phosphorus diatomic | 1 | Σg | 691 | 775 | 1.121 | 7 | 8 |
LiO | lithium oxide | 1 | Σ | 891 | 799 | 0.896 | 8 | 9 |
BeO | beryllium oxide | 1 | Σ | 1540 | 1435 | 0.932 | 9 | 10 |
CO | Carbon monoxide | 1 | Σ | 2113 | 2143 | 1.014 | 10 | 11 |
1 | Σ | 1674 | 10 | 12 | ||||
NaO | sodium monoxide | 1 | Σ | 492 | 11 | 13 | ||
CS | carbon monosulfide | 1 | Σ | 1162 | 1272 | 1.095 | 12 | 14 |
SO | Sulfur monoxide | 1 | Σ | 1068 | 1138 | 1.066 | 13 | 15 |
1 | Σ | 975 | 1054 | 1.081 | 13 | 16 | ||
LiF | lithium fluoride | 1 | Σ | 1062 | 896 | 0.844 | 14 | 17 |
F2 | Fluorine diatomic | 1 | Σg | 1050 | 894 | 0.851 | 15 | 18 |
NaF | sodium fluoride | 1 | Σ | 590 | 529 | 0.895 | 16 | 19 |
SF | Monosulfur monofluoride | 1 | Σ | 796 | 829 | 1.041 | 17 | 20 |
LiCl | lithium chloride | 1 | Σ | 615 | 634 | 1.030 | 18 | 21 |
NaCl | Sodium Chloride | 1 | Σ | 340 | 361 | 1.063 | 19 | 22 |
AlCl | Aluminum monochloride | 1 | Σ | 415 | 478 | 1.151 | 20 | 23 |
SCl | sulfur monochloride | 1 | Σ | 491 | 577 | 1.175 | 21 | 24 |
Cl2 | Chlorine diatomic | 1 | Σg | 429 | 554 | 1.294 | 22 | 25 |
HCN | Hydrogen cyanide | 1 | Σ | 3513 | 3312 | 0.943 | 23 | 26 |
2 | Σ | 2179 | 2089 | 0.959 | 23 | 27 | ||
3 | Π | 864 | 712 | 0.824 | 23 | 28 | ||
HCP | Phosphaethyne | 1 | Σ | 3402 | 3217 | 0.946 | 24 | 29 |
2 | Σ | 1264 | 1278 | 1.011 | 24 | 30 | ||
3 | Π | 701 | 674 | 0.961 | 24 | 31 | ||
HBO | Boron hydride oxide | 1 | Σ | 2967 | 2850 | 0.960 | 25 | 32 |
2 | Σ | 1826 | 1826 | 1.000 | 25 | 33 | ||
3 | Π | 788 | 756 | 0.959 | 25 | 34 | ||
HO2 | Hydroperoxy radical | 1 | A' | 3447 | 3436 | 0.997 | 26 | 35 |
2 | A' | 1402 | 1392 | 0.993 | 26 | 36 | ||
3 | A' | 1243 | 1098 | 0.883 | 26 | 37 | ||
N2O | Nitrous oxide | 1 | Σ | 2130 | 2224 | 1.044 | 27 | 38 |
2 | Σ | 1045 | 1285 | 1.229 | 27 | 39 | ||
3 | Π | 492 | 589 | 1.198 | 27 | 40 | ||
HOF | Hypofluorous acid | 1 | A' | 3463 | 3578 | 1.033 | 28 | 41 |
2 | A' | 1343 | 1362 | 1.014 | 28 | 42 | ||
3 | A' | 1017 | 893 | 0.878 | 28 | 43 | ||
HOCl | hypochlorous acid | 1 | A' | 3440 | 3609 | 1.049 | 29 | 44 |
2 | A' | 1272 | 1239 | 0.974 | 29 | 45 | ||
3 | A' | 662 | 724 | 1.093 | 29 | 46 | ||
CCl2 | dichloromethylene | 1 | A1 | 605 | 730 | 1.207 | 30 | 47 |
2 | A1 | 280 | 335 | 1.199 | 30 | 48 | ||
3 | B2 | 585 | 758 | 1.297 | 30 | 49 | ||
AlH3 | aluminum trihydride | 1 | A1' | 1864 | 1900 | 1.020 | 31 | 50 |
2 | A2" | 690 | 698 | 1.011 | 31 | 51 | ||
3 | E' | 1881 | 1883 | 1.001 | 31 | 52 | ||
4 | E' | 756 | 783 | 1.036 | 31 | 53 | ||
SiH3 | Silyl radical | 1 | A1 | 2140 | 2136 | 0.998 | 32 | 54 |
2 | A1 | 717 | 728 | 1.015 | 32 | 55 | ||
3 | E | 2172 | 2185 | 1.006 | 32 | 56 | ||
4 | E | 919 | 922 | 1.004 | 32 | 57 | ||
H2O2 | Hydrogen peroxide | 1 | A | 3531 | 3599 | 1.019 | 33 | 58 |
2 | A | 1512 | 1402 | 0.927 | 33 | 59 | ||
3 | A | 991 | 877 | 0.885 | 33 | 60 | ||
4 | A | 118 | 371 | 3.133 | 33 | 61 | ||
5 | B | 3549 | 3608 | 1.017 | 33 | 62 | ||
6 | B | 1187 | 1266 | 1.066 | 33 | 63 | ||
HNCO | Isocyanic acid | 1 | A' | 3823 | 3538 | 0.926 | 34 | 64 |
2 | A' | 2391 | 2269 | 0.949 | 34 | 65 | ||
3 | A' | 1343 | 1327 | 0.988 | 34 | 66 | ||
4 | A' | 609 | 777 | 1.275 | 34 | 67 | ||
5 | A' | 510 | 577 | 1.131 | 34 | 68 | ||
6 | A" | 590 | 656 | 1.113 | 34 | 69 | ||
BF3 | Borane, trifluoro- | 1 | A1' | 924 | 888 | 0.961 | 35 | 70 |
2 | A2" | 673 | 691 | 1.027 | 35 | 71 | ||
3 | E' | 1607 | 1449 | 0.902 | 35 | 72 | ||
4 | E' | 488 | 480 | 0.984 | 35 | 73 | ||
AlF3 | Aluminum trifluoride | 1 | A1' | 735 | 690 | 0.938 | 36 | 74 |
2 | A2" | 284 | 297 | 1.046 | 36 | 75 | ||
3 | E' | 1051 | 935 | 0.890 | 36 | 76 | ||
4 | E' | 281 | 263 | 0.934 | 36 | 77 | ||
CH4 | Methane | 1 | A1 | 3051 | 2917 | 0.956 | 37 | 78 |
2 | E | 1650 | 1534 | 0.930 | 37 | 79 | ||
3 | T2 | 3146 | 3019 | 0.960 | 37 | 80 | ||
4 | T2 | 1444 | 1306 | 0.904 | 37 | 81 | ||
NH2OH | hydroxylamine | 1 | A' | 3560 | 3650 | 1.025 | 38 | 82 |
2 | A' | 3365 | 3294 | 0.979 | 38 | 83 | ||
3 | A' | 1741 | 1605 | 0.921 | 38 | 84 | ||
4 | A' | 1423 | 1353 | 0.951 | 38 | 85 | ||
5 | A' | 1159 | 1115 | 0.962 | 38 | 86 | ||
6 | A' | 942 | 895 | 0.950 | 38 | 87 | ||
7 | A" | 3455 | 3359 | 0.972 | 38 | 88 | ||
8 | A" | 1293 | 1295 | 1.001 | 38 | 89 | ||
9 | A" | 402 | 386 | 0.961 | 38 | 90 | ||
C4H2 | Diacetylene | 6 | Πg | 655 | 627 | 0.958 | 39 | 91 |
7 | Πg | 570i | 482 | -0.846 | 39 | 92 | ||
8 | Πu | 656 | 630 | 0.960 | 39 | 93 | ||
9 | Πu | 170 | 231 | 1.362 | 39 | 94 | ||
CH3OH | Methyl alcohol | 1 | A' | 3564 | 3681 | 1.033 | 40 | 95 |
2 | A' | 3164 | 3000 | 0.948 | 40 | 96 | ||
3 | A' | 3043 | 2844 | 0.934 | 40 | 97 | ||
4 | A' | 1619 | 1477 | 0.912 | 40 | 98 | ||
5 | A' | 1554 | 1455 | 0.936 | 40 | 99 | ||
6 | A' | 1431 | 1345 | 0.940 | 40 | 100 | ||
7 | A' | 1100 | 1060 | 0.964 | 40 | 101 | ||
8 | A' | 1010 | 1033 | 1.022 | 40 | 102 | ||
9 | A" | 3079 | 2960 | 0.961 | 40 | 103 | ||
10 | A" | 1602 | 1477 | 0.922 | 40 | 104 | ||
11 | A" | 1183 | 1165 | 0.984 | 40 | 105 | ||
12 | A" | 375 | 200 | 0.533 | 40 | 106 | ||
CHONH2 | formamide | 1 | A' | 3746 | 3564 | 0.951 | 41 | 107 |
2 | A' | 3617 | 3439 | 0.951 | 41 | 108 | ||
3 | A' | 3036 | 2854 | 0.940 | 41 | 109 | ||
4 | A' | 1797 | 1754 | 0.976 | 41 | 110 | ||
5 | A' | 1731 | 1577 | 0.911 | 41 | 111 | ||
6 | A' | 1497 | 1390 | 0.929 | 41 | 112 | ||
7 | A' | 1294 | 1258 | 0.972 | 41 | 113 | ||
8 | A' | 1093 | 1046 | 0.957 | 41 | 114 | ||
9 | A' | 586 | 581 | 0.992 | 41 | 115 | ||
10 | A" | 1114 | 1021 | 0.917 | 41 | 116 | ||
11 | A" | 655 | 603 | 0.920 | 41 | 117 | ||
12 | A" | 455 | 289 | 0.635 | 41 | 118 | ||
B2Cl4 | Diboron tetrachloride | 1 | A1 | 1160 | 1122 | 0.967 | 42 | 119 |
2 | A1 | 386 | 401 | 1.038 | 42 | 120 | ||
3 | A1 | 179 | 176 | 0.981 | 42 | 121 | ||
5 | B2 | 689 | 728 | 1.057 | 42 | 122 | ||
6 | B2 | 299 | 289 | 0.967 | 42 | 123 | ||
7 | E | 846 | 917 | 1.083 | 42 | 124 | ||
8 | E | 512 | 512 | 1.000 | 42 | 125 | ||
9 | E | 104 | 104 | 1.002 | 42 | 126 | ||
C3H2N2 | Malononitrile | 1 | A1 | 3141 | 2935 | 0.935 | 43 | 127 |
2 | A1 | 2442 | 2275 | 0.931 | 43 | 128 | ||
3 | A1 | 1568 | 1395 | 0.890 | 43 | 129 | ||
4 | A1 | 927 | 890 | 0.960 | 43 | 130 | ||
5 | A1 | 634 | 582 | 0.918 | 43 | 131 | ||
6 | A1 | 176 | 167 | 0.951 | 43 | 132 | ||
7 | A2 | 1367 | 1220 | 0.892 | 43 | 133 | ||
8 | A2 | 452 | 367 | 0.812 | 43 | 134 | ||
9 | B1 | 3178 | 2968 | 0.934 | 43 | 135 | ||
10 | B1 | 1029 | 933 | 0.907 | 43 | 136 | ||
11 | B1 | 415 | 337 | 0.812 | 43 | 137 | ||
12 | B2 | 2435 | 2275 | 0.934 | 43 | 138 | ||
13 | B2 | 1448 | 1318 | 0.910 | 43 | 139 | ||
14 | B2 | 1005 | 982 | 0.977 | 43 | 140 | ||
15 | B2 | 449 | 366 | 0.815 | 43 | 141 | ||
CH2N4 | 1H-Tetrazole | 1 | A' | 3722 | 3447 | 0.926 | 44 | 142 |
2 | A' | 3397 | 3102 | 0.913 | 44 | 143 | ||
3 | A' | 1515 | 1441 | 0.951 | 44 | 144 | ||
4 | A' | 1433 | 1384 | 0.966 | 44 | 145 | ||
5 | A' | 1280 | 1259 | 0.984 | 44 | 146 | ||
6 | A' | 1199 | 1159 | 0.967 | 44 | 147 | ||
7 | A' | 1141 | 1084 | 0.950 | 44 | 148 | ||
8 | A' | 1053 | 1015 | 0.963 | 44 | 149 | ||
9 | A' | 1027 | 1002 | 0.975 | 44 | 150 | ||
10 | A' | 929 | 969 | 1.043 | 44 | 151 | ||
11 | A' | 818 | 925 | 1.131 | 44 | 152 | ||
12 | A" | 969 | 906 | 0.935 | 44 | 153 | ||
13 | A" | 716 | 663 | 0.925 | 44 | 154 | ||
14 | A" | 703 | 658 | 0.936 | 44 | 155 | ||
15 | A" | 658 | 578 | 0.879 | 44 | 156 | ||
CH3ONO | Methyl nitrite | 1 | A' | 3253 | 3037 | 0.933 | 45 | 157 |
2 | A' | 3145 | 2950 | 0.938 | 45 | 158 | ||
3 | A' | 1616 | 1613 | 0.998 | 45 | 159 | ||
4 | A' | 1542 | 1454 | 0.943 | 45 | 160 | ||
5 | A' | 1427 | 1408 | 0.987 | 45 | 161 | ||
6 | A' | 1214 | 1239 | 1.020 | 45 | 162 | ||
7 | A' | 1038 | 991 | 0.955 | 45 | 163 | ||
8 | A' | 857 | 838 | 0.977 | 45 | 164 | ||
9 | A' | 725 | 627 | 0.865 | 45 | 165 | ||
10 | A' | 368 | 346 | 0.941 | 45 | 166 | ||
11 | A" | 3212 | 2991 | 0.931 | 45 | 167 | ||
12 | A" | 1603 | 1438 | 0.897 | 45 | 168 | ||
13 | A" | 1205 | 1143 | 0.948 | 45 | 169 | ||
14 | A" | 325 | 45 | 170 | ||||
15 | A" | 228 | 186 | 0.817 | 45 | 171 | ||
B2H6 | Diborane | 1 | Ag | 2666 | 2530 | 0.949 | 46 | 172 |
2 | Ag | 2196 | 2088 | 0.951 | 46 | 173 | ||
3 | Ag | 1227 | 1183 | 0.964 | 46 | 174 | ||
4 | Ag | 813 | 790 | 0.971 | 46 | 175 | ||
5 | Au | 881 | 833 | 0.946 | 46 | 176 | ||
6 | B1g | 2754 | 2596 | 0.943 | 46 | 177 | ||
7 | B1g | 928 | 915 | 0.986 | 46 | 178 | ||
8 | B1u | 1953 | 1930 | 0.988 | 46 | 179 | ||
9 | B1u | 992 | 973 | 0.980 | 46 | 180 | ||
10 | B2g | 1890 | 1760 | 0.931 | 46 | 181 | ||
11 | B2g | 816 | 860 | 1.054 | 46 | 182 | ||
12 | B2u | 2764 | 2609 | 0.944 | 46 | 183 | ||
13 | B2u | 1038 | 949 | 0.914 | 46 | 184 | ||
14 | B2u | 416 | 369 | 0.887 | 46 | 185 | ||
15 | B3g | 1114 | 1020 | 0.916 | 46 | 186 | ||
16 | B3u | 2652 | 2520 | 0.950 | 46 | 187 | ||
17 | B3u | 1782 | 1603 | 0.899 | 46 | 188 | ||
18 | B3u | 1226 | 1172 | 0.956 | 46 | 189 | ||
C3H5 | Allyl radical | 1 | A1 | 3284 | 3114 | 0.948 | 47 | 190 |
2 | A1 | 3196 | 3048 | 0.954 | 47 | 191 | ||
4 | A1 | 1596 | 1488 | 0.932 | 47 | 192 | ||
5 | A1 | 1322 | 1245 | 0.942 | 47 | 193 | ||
6 | A1 | 1069 | 1066 | 0.998 | 47 | 194 | ||
7 | A1 | 458 | 427 | 0.933 | 47 | 195 | ||
9 | A2 | 573 | 549 | 0.959 | 47 | 196 | ||
10 | B1 | 1033 | 968 | 0.937 | 47 | 197 | ||
11 | B1 | 817 | 802 | 0.981 | 47 | 198 | ||
12 | B1 | 548 | 518 | 0.945 | 47 | 199 | ||
13 | B2 | 3280 | 3105 | 0.947 | 47 | 200 | ||
14 | B2 | 3186 | 3016 | 0.947 | 47 | 201 | ||
15 | B2 | 1565 | 1463 | 0.935 | 47 | 202 | ||
16 | B2 | 1493 | 1389 | 0.930 | 47 | 203 | ||
17 | B2 | 1184 | 1182 | 0.998 | 47 | 204 | ||
C2H5N | Aziridine | 1 | A' | 3438 | 3338 | 0.971 | 48 | 205 |
2 | A' | 3301 | 3079 | 0.933 | 48 | 206 | ||
3 | A' | 3207 | 3015 | 0.940 | 48 | 207 | ||
4 | A' | 1599 | 1482 | 0.927 | 48 | 208 | ||
5 | A' | 1335 | 1237 | 0.926 | 48 | 209 | ||
6 | A' | 1212 | 1211 | 0.999 | 48 | 210 | ||
7 | A' | 1128 | 1090 | 0.966 | 48 | 211 | ||
8 | A' | 1026 | 998 | 0.973 | 48 | 212 | ||
9 | A' | 867 | 856 | 0.987 | 48 | 213 | ||
10 | A' | 751 | 773 | 1.029 | 48 | 214 | ||
11 | A" | 3286 | 3079 | 0.937 | 48 | 215 | ||
12 | A" | 3195 | 3015 | 0.944 | 48 | 216 | ||
13 | A" | 1583 | 1463 | 0.924 | 48 | 217 | ||
14 | A" | 1321 | 1268 | 0.960 | 48 | 218 | ||
15 | A" | 1215 | 1131 | 0.931 | 48 | 219 | ||
16 | A" | 1171 | 1095 | 0.935 | 48 | 220 | ||
17 | A" | 935 | 904 | 0.967 | 48 | 221 | ||
18 | A" | 812 | 817 | 1.006 | 48 | 222 | ||
C3H3NO | Oxazole | 1 | A' | 3415 | 3170 | 0.928 | 49 | 223 |
2 | A' | 3395 | 3144 | 0.926 | 49 | 224 | ||
3 | A' | 3380 | 3141 | 0.929 | 49 | 225 | ||
4 | A' | 1599 | 1537 | 0.961 | 49 | 226 | ||
5 | A' | 1551 | 1504 | 0.969 | 49 | 227 | ||
6 | A' | 1385 | 1324 | 0.956 | 49 | 228 | ||
7 | A' | 1323 | 1252 | 0.946 | 49 | 229 | ||
8 | A' | 1205 | 1139 | 0.946 | 49 | 230 | ||
9 | A' | 1088 | 1086 | 0.998 | 49 | 231 | ||
10 | A' | 1062 | 1078 | 1.015 | 49 | 232 | ||
11 | A' | 1038 | 1046 | 1.008 | 49 | 233 | ||
12 | A' | 938 | 899 | 0.958 | 49 | 234 | ||
13 | A' | 923 | 854 | 0.925 | 49 | 235 | ||
14 | A" | 951 | 907 | 0.954 | 49 | 236 | ||
15 | A" | 915 | 830 | 0.907 | 49 | 237 | ||
16 | A" | 834 | 750 | 0.899 | 49 | 238 | ||
17 | A" | 678 | 647 | 0.955 | 49 | 239 | ||
18 | A" | 633 | 607 | 0.959 | 49 | 240 | ||
CH2CHCH3 | Propene | 1 | A' | 3263 | 3090 | 0.947 | 50 | 241 |
2 | A' | 3195 | 3013 | 0.943 | 50 | 242 | ||
3 | A' | 3182 | 2991 | 0.940 | 50 | 243 | ||
4 | A' | 3152 | 2954 | 0.937 | 50 | 244 | ||
5 | A' | 3084 | 2871 | 0.931 | 50 | 245 | ||
6 | A' | 1754 | 1650 | 0.941 | 50 | 246 | ||
7 | A' | 1604 | 1470 | 0.916 | 50 | 247 | ||
8 | A' | 1542 | 1420 | 0.921 | 50 | 248 | ||
9 | A' | 1507 | 1378 | 0.915 | 50 | 249 | ||
10 | A' | 1401 | 1297 | 0.926 | 50 | 250 | ||
11 | A' | 1248 | 1171 | 0.938 | 50 | 251 | ||
12 | A' | 1019 | 963 | 0.945 | 50 | 252 | ||
13 | A' | 917 | 920 | 1.003 | 50 | 253 | ||
14 | A' | 449 | 428 | 0.954 | 50 | 254 | ||
15 | A" | 3135 | 2954 | 0.942 | 50 | 255 | ||
16 | A" | 1591 | 1443 | 0.907 | 50 | 256 | ||
17 | A" | 1146 | 1045 | 0.912 | 50 | 257 | ||
18 | A" | 1064 | 991 | 0.931 | 50 | 258 | ||
19 | A" | 994 | 912 | 0.918 | 50 | 259 | ||
20 | A" | 607 | 578 | 0.952 | 50 | 260 | ||
21 | A" | 187 | 174 | 0.928 | 50 | 261 | ||
CH3OCH3 | Dimethyl ether | 1 | A1 | 3182 | 2996 | 0.941 | 51 | 262 |
2 | A1 | 3057 | 2817 | 0.921 | 51 | 263 | ||
3 | A1 | 1630 | 1464 | 0.898 | 51 | 264 | ||
4 | A1 | 1571 | 1452 | 0.924 | 51 | 265 | ||
5 | A1 | 1288 | 1244 | 0.966 | 51 | 266 | ||
6 | A1 | 907 | 928 | 1.023 | 51 | 267 | ||
7 | A1 | 412 | 418 | 1.015 | 51 | 268 | ||
8 | A2 | 3090 | 2952 | 0.955 | 51 | 269 | ||
9 | A2 | 1594 | 1464 | 0.918 | 51 | 270 | ||
10 | A2 | 1190 | 1150 | 0.967 | 51 | 271 | ||
11 | A2 | 239 | 203 | 0.851 | 51 | 272 | ||
12 | B1 | 3090 | 2925 | 0.947 | 51 | 273 | ||
13 | B1 | 1602 | 1464 | 0.914 | 51 | 274 | ||
14 | B1 | 1222 | 1179 | 0.965 | 51 | 275 | ||
15 | B1 | 246 | 242 | 0.986 | 51 | 276 | ||
16 | B2 | 3179 | 2996 | 0.943 | 51 | 277 | ||
17 | B2 | 3046 | 2817 | 0.925 | 51 | 278 | ||
18 | B2 | 1617 | 1464 | 0.906 | 51 | 279 | ||
19 | B2 | 1529 | 1452 | 0.950 | 51 | 280 | ||
20 | B2 | 1199 | 1227 | 1.024 | 51 | 281 | ||
21 | B2 | 1117 | 1102 | 0.987 | 51 | 282 | ||
CH3SCH3 | Dimethyl sulfide | 1 | A1 | 3218 | 2997 | 0.931 | 52 | 283 |
2 | A1 | 3123 | 2925 | 0.937 | 52 | 284 | ||
3 | A1 | 1585 | 1447 | 0.913 | 52 | 285 | ||
4 | A1 | 1450 | 1337 | 0.922 | 52 | 286 | ||
5 | A1 | 1092 | 1030 | 0.943 | 52 | 287 | ||
6 | A1 | 636 | 695 | 1.092 | 52 | 288 | ||
7 | A1 | 248 | 280 | 1.128 | 52 | 289 | ||
8 | A2 | 3212 | 2970 | 0.925 | 52 | 290 | ||
9 | A2 | 1568 | 1427 | 0.910 | 52 | 291 | ||
10 | A2 | 994 | 946 | 0.951 | 52 | 292 | ||
11 | A2 | 165 | 175 | 1.058 | 52 | 293 | ||
12 | B1 | 3209 | 2970 | 0.926 | 52 | 294 | ||
13 | B1 | 1577 | 1439 | 0.912 | 52 | 295 | ||
14 | B1 | 1024 | 973 | 0.950 | 52 | 296 | ||
15 | B1 | 164 | 183 | 1.119 | 52 | 297 | ||
16 | B2 | 3218 | 2999 | 0.932 | 52 | 298 | ||
17 | B2 | 3122 | 2919 | 0.935 | 52 | 299 | ||
18 | B2 | 1577 | 1442 | 0.914 | 52 | 300 | ||
19 | B2 | 1424 | 1315 | 0.923 | 52 | 301 | ||
20 | B2 | 969 | 903 | 0.932 | 52 | 302 | ||
21 | B2 | 683 | 742 | 1.086 | 52 | 303 | ||
CHCCH2CH3 | 1-Butyne | 1 | A' | 3528 | 3332 | 0.945 | 53 | 304 |
2 | A' | 3180 | 2988 | 0.940 | 53 | 305 | ||
3 | A' | 3116 | 53 | 306 | ||||
4 | A' | 3111 | 53 | 307 | ||||
5 | A' | 2277 | 2116 | 0.929 | 53 | 308 | ||
6 | A' | 1614 | 1470 | 0.911 | 53 | 309 | ||
7 | A' | 1589 | 1446 | 0.910 | 53 | 310 | ||
8 | A' | 1512 | 1385 | 0.916 | 53 | 311 | ||
9 | A' | 1425 | 1322 | 0.928 | 53 | 312 | ||
10 | A' | 1156 | 1070 | 0.926 | 53 | 313 | ||
11 | A' | 1016 | 1008 | 0.992 | 53 | 314 | ||
12 | A' | 843 | 840 | 0.997 | 53 | 315 | ||
13 | A' | 722 | 634 | 0.878 | 53 | 316 | ||
14 | A' | 539 | 509 | 0.944 | 53 | 317 | ||
15 | A' | 207 | 197 | 0.951 | 53 | 318 | ||
16 | A" | 3192 | 2988 | 0.936 | 53 | 319 | ||
17 | A" | 3143 | 2939 | 0.935 | 53 | 320 | ||
18 | A" | 1609 | 1462 | 0.909 | 53 | 321 | ||
19 | A" | 1375 | 1261 | 0.917 | 53 | 322 | ||
20 | A" | 1187 | 1090 | 0.918 | 53 | 323 | ||
21 | A" | 833 | 782 | 0.939 | 53 | 324 | ||
22 | A" | 720 | 630 | 0.875 | 53 | 325 | ||
23 | A" | 375 | 344 | 0.916 | 53 | 326 | ||
24 | A" | 228 | 213 | 0.935 | 53 | 327 | ||
C4H6 | Bicyclo[1.1.0]butane | 1 | A1 | 3377 | 3131 | 0.927 | 54 | 328 |
2 | A1 | 3266 | 3044 | 0.932 | 54 | 329 | ||
3 | A1 | 3175 | 2935 | 0.924 | 54 | 330 | ||
4 | A1 | 1607 | 1501 | 0.934 | 54 | 331 | ||
5 | A1 | 1280 | 1266 | 0.989 | 54 | 332 | ||
6 | A1 | 1131 | 1081 | 0.955 | 54 | 333 | ||
7 | A1 | 866 | 839 | 0.969 | 54 | 334 | ||
8 | A1 | 852 | 657 | 0.771 | 54 | 335 | ||
9 | A1 | 466 | 423 | 0.908 | 54 | 336 | ||
10 | A2 | 1256 | 1172 | 0.933 | 54 | 337 | ||
11 | A2 | 1168 | 1063 | 0.910 | 54 | 338 | ||
12 | A2 | 992 | 909 | 0.916 | 54 | 339 | ||
13 | A2 | 822 | 838 | 1.020 | 54 | 340 | ||
14 | B1 | 3359 | 3120 | 0.929 | 54 | 341 | ||
15 | B1 | 1230 | 1110 | 0.902 | 54 | 342 | ||
16 | B1 | 1203 | 1092 | 0.907 | 54 | 343 | ||
17 | B1 | 1078 | 980 | 0.909 | 54 | 344 | ||
18 | B1 | 756 | 737 | 0.974 | 54 | 345 | ||
19 | B2 | 3266 | 3044 | 0.932 | 54 | 346 | ||
20 | B2 | 3177 | 2969 | 0.935 | 54 | 347 | ||
21 | B2 | 1580 | 1485 | 0.940 | 54 | 348 | ||
22 | B2 | 1335 | 1261 | 0.945 | 54 | 349 | ||
23 | B2 | 1089 | 1081 | 0.993 | 54 | 350 | ||
24 | B2 | 985 | 935 | 0.950 | 54 | 351 | ||
CH3CH2NH2 | Ethylamine | 1 | A' | 3466 | 3345 | 0.965 | 55 | 352 |
2 | A' | 3155 | 2985 | 0.946 | 55 | 353 | ||
3 | A' | 3110 | 2840 | 0.913 | 55 | 354 | ||
4 | A' | 3086 | 2860 | 0.927 | 55 | 355 | ||
5 | A' | 1780 | 1622 | 0.911 | 55 | 356 | ||
6 | A' | 1608 | 1487 | 0.925 | 55 | 357 | ||
7 | A' | 1592 | 1465 | 0.920 | 55 | 358 | ||
8 | A' | 1498 | 1378 | 0.920 | 55 | 359 | ||
9 | A' | 1442 | 1397 | 0.969 | 55 | 360 | ||
10 | A' | 1193 | 1016 | 0.851 | 55 | 361 | ||
11 | A' | 1048 | 1086 | 1.037 | 55 | 362 | ||
12 | A' | 914 | 892 | 0.975 | 55 | 363 | ||
13 | A' | 808 | 773 | 0.957 | 55 | 364 | ||
14 | A' | 403 | 403 | 1.000 | 55 | 365 | ||
15 | A" | 3557 | 3412 | 0.959 | 55 | 366 | ||
16 | A" | 3161 | 2924 | 0.925 | 55 | 367 | ||
17 | A" | 3135 | 2906 | 0.927 | 55 | 368 | ||
18 | A" | 1605 | 1455 | 0.907 | 55 | 369 | ||
19 | A" | 1445 | 1238 | 0.857 | 55 | 370 | ||
20 | A" | 1343 | 1293 | 0.963 | 55 | 371 | ||
21 | A" | 1053 | 1117 | 1.061 | 55 | 372 | ||
22 | A" | 807 | 816 | 1.011 | 55 | 373 | ||
23 | A" | 316 | 259 | 0.821 | 55 | 374 | ||
24 | A" | 262 | 218 | 0.831 | 55 | 375 | ||
C4H4N2 | Pyrazine | 1 | Ag | 3306 | 3055 | 0.924 | 56 | 376 |
2 | Ag | 1637 | 1580 | 0.965 | 56 | 377 | ||
3 | Ag | 1313 | 1233 | 0.939 | 56 | 378 | ||
4 | Ag | 1056 | 1016 | 0.962 | 56 | 379 | ||
5 | Ag | 650 | 602 | 0.926 | 56 | 380 | ||
6 | Au | 1084 | 960 | 0.885 | 56 | 381 | ||
7 | Au | 393 | 350 | 0.891 | 56 | 382 | ||
8 | B1g | 1014 | 927 | 0.915 | 56 | 383 | ||
9 | B1u | 3279 | 3012 | 0.919 | 56 | 384 | ||
10 | B1u | 1567 | 1483 | 0.947 | 56 | 385 | ||
11 | B1u | 1199 | 1130 | 0.942 | 56 | 386 | ||
12 | B1u | 1057 | 1018 | 0.963 | 56 | 387 | ||
13 | B2g | 1072 | 983 | 0.917 | 56 | 388 | ||
14 | B2g | 826 | 756 | 0.916 | 56 | 389 | ||
15 | B2u | 3295 | 3069 | 0.931 | 56 | 390 | ||
16 | B2u | 1493 | 1411 | 0.945 | 56 | 391 | ||
17 | B2u | 1134 | 1149 | 1.013 | 56 | 392 | ||
18 | B2u | 1047 | 1063 | 1.016 | 56 | 393 | ||
19 | B3g | 3275 | 3040 | 0.928 | 56 | 394 | ||
20 | B3g | 1573 | 1525 | 0.970 | 56 | 395 | ||
21 | B3g | 1445 | 1346 | 0.931 | 56 | 396 | ||
22 | B3g | 756 | 704 | 0.932 | 56 | 397 | ||
23 | B3u | 862 | 785 | 0.911 | 56 | 398 | ||
24 | B3u | 471 | 418 | 0.887 | 56 | 399 | ||
C3H6O | 2-Propen-1-ol | 1 | A | 3628 | 3675 | 1.013 | 57 | 400 |
2 | A | 3284 | 3102 | 0.945 | 57 | 401 | ||
3 | A | 3239 | 3022 | 0.933 | 57 | 402 | ||
4 | A | 3202 | 2995 | 0.935 | 57 | 403 | ||
5 | A | 3092 | 2934 | 0.949 | 57 | 404 | ||
6 | A | 3060 | 2866 | 0.937 | 57 | 405 | ||
7 | A | 1768 | 1654 | 0.935 | 57 | 406 | ||
8 | A | 1631 | 1453 | 0.891 | 57 | 407 | ||
9 | A | 1558 | 1414 | 0.908 | 57 | 408 | ||
10 | A | 1506 | 1384 | 0.919 | 57 | 409 | ||
11 | A | 1385 | 1320 | 0.953 | 57 | 410 | ||
12 | A | 1322 | 1293 | 0.978 | 57 | 411 | ||
13 | A | 1295 | 1191 | 0.920 | 57 | 412 | ||
14 | A | 1197 | 1132 | 0.945 | 57 | 413 | ||
15 | A | 1078 | 1110 | 1.030 | 57 | 414 | ||
16 | A | 1067 | 1038 | 0.973 | 57 | 415 | ||
17 | A | 1032 | 995 | 0.964 | 57 | 416 | ||
18 | A | 1012 | 919 | 0.909 | 57 | 417 | ||
19 | A | 932 | 885 | 0.949 | 57 | 418 | ||
20 | A | 655 | 606 | 0.924 | 57 | 419 | ||
22 | A | 322 | 377 | 1.172 | 57 | 420 | ||
23 | A | 279 | 277 | 0.992 | 57 | 421 | ||
24 | A | 98 | 188 | 1.917 | 57 | 422 | ||
CH3CH2CHO | Propanal | 1 | A' | 3193 | 2981 | 0.934 | 58 | 423 |
2 | A' | 3128 | 2904 | 0.928 | 58 | 424 | ||
3 | A' | 3105 | 2895 | 0.932 | 58 | 425 | ||
4 | A' | 3018 | 2809 | 0.931 | 58 | 426 | ||
5 | A' | 1782 | 1743 | 0.978 | 58 | 427 | ||
6 | A' | 1611 | 1460 | 0.906 | 58 | 428 | ||
7 | A' | 1572 | 1416 | 0.901 | 58 | 429 | ||
8 | A' | 1523 | 1390 | 0.913 | 58 | 430 | ||
9 | A' | 1493 | 1376 | 0.922 | 58 | 431 | ||
10 | A' | 1420 | 1335 | 0.940 | 58 | 432 | ||
11 | A' | 1153 | 1093 | 0.948 | 58 | 433 | ||
12 | A' | 1040 | 993 | 0.955 | 58 | 434 | ||
13 | A' | 861 | 848 | 0.985 | 58 | 435 | ||
14 | A' | 702 | 668 | 0.952 | 58 | 436 | ||
15 | A' | 281 | 271 | 0.965 | 58 | 437 | ||
16 | A" | 3197 | 2992 | 0.936 | 58 | 438 | ||
17 | A" | 3133 | 2942 | 0.939 | 58 | 439 | ||
18 | A" | 1613 | 1451 | 0.899 | 58 | 440 | ||
19 | A" | 1364 | 1250 | 0.916 | 58 | 441 | ||
20 | A" | 1220 | 1118 | 0.917 | 58 | 442 | ||
21 | A" | 966 | 892 | 0.923 | 58 | 443 | ||
22 | A" | 737 | 660 | 0.895 | 58 | 444 | ||
23 | A" | 240 | 220 | 0.917 | 58 | 445 | ||
24 | A" | 136 | 135 | 0.995 | 58 | 446 | ||
CH3SSCH3 | Disulfide, dimethyl | 1 | A | 3249 | 2990 | 0.920 | 59 | 447 |
2 | A | 3228 | 2983 | 0.924 | 59 | 448 | ||
3 | A | 3140 | 2913 | 0.928 | 59 | 449 | ||
4 | A | 1578 | 1426 | 0.904 | 59 | 450 | ||
5 | A | 1572 | 1419 | 0.903 | 59 | 451 | ||
6 | A | 1443 | 1311 | 0.909 | 59 | 452 | ||
7 | A | 1026 | 955 | 0.931 | 59 | 453 | ||
8 | A | 1021 | 949 | 0.929 | 59 | 454 | ||
9 | A | 656 | 694 | 1.059 | 59 | 455 | ||
10 | A | 434 | 509 | 1.173 | 59 | 456 | ||
11 | A | 201 | 240 | 1.194 | 59 | 457 | ||
12 | A | 138 | 134 | 0.972 | 59 | 458 | ||
13 | A | 78 | 117 | 1.500 | 59 | 459 | ||
14 | B | 3249 | 2990 | 0.920 | 59 | 460 | ||
15 | B | 3227 | 2983 | 0.924 | 59 | 461 | ||
16 | B | 3137 | 2915 | 0.929 | 59 | 462 | ||
17 | B | 1582 | 1430 | 0.904 | 59 | 463 | ||
18 | B | 1566 | 1415 | 0.904 | 59 | 464 | ||
19 | B | 1435 | 1303 | 0.908 | 59 | 465 | ||
20 | B | 1030 | 955 | 0.927 | 59 | 466 | ||
21 | B | 1018 | 949 | 0.932 | 59 | 467 | ||
22 | B | 651 | 691 | 1.061 | 59 | 468 | ||
23 | B | 235 | 274 | 1.167 | 59 | 469 | ||
24 | B | 150 | 134 | 0.894 | 59 | 470 | ||
C3H8 | Propane | 1 | A1 | 3155 | 2977 | 0.943 | 60 | 471 |
2 | A1 | 3097 | 2962 | 0.956 | 60 | 472 | ||
3 | A1 | 3090 | 2887 | 0.934 | 60 | 473 | ||
4 | A1 | 1616 | 1476 | 0.913 | 60 | 474 | ||
5 | A1 | 1598 | 1462 | 0.915 | 60 | 475 | ||
6 | A1 | 1514 | 1392 | 0.920 | 60 | 476 | ||
7 | A1 | 1239 | 1158 | 0.935 | 60 | 477 | ||
8 | A1 | 869 | 869 | 1.000 | 60 | 478 | ||
9 | A1 | 386 | 369 | 0.957 | 60 | 479 | ||
10 | A2 | 3147 | 2967 | 0.943 | 60 | 480 | ||
11 | A2 | 1599 | 1451 | 0.907 | 60 | 481 | ||
12 | A2 | 1393 | 1278 | 0.917 | 60 | 482 | ||
13 | A2 | 978 | 940 | 0.961 | 60 | 483 | ||
14 | A2 | 233 | 216 | 0.926 | 60 | 484 | ||
15 | B1 | 3161 | 2973 | 0.940 | 60 | 485 | ||
16 | B1 | 3121 | 2968 | 0.951 | 60 | 486 | ||
17 | B1 | 1615 | 1472 | 0.912 | 60 | 487 | ||
18 | B1 | 1292 | 1192 | 0.923 | 60 | 488 | ||
19 | B1 | 788 | 748 | 0.949 | 60 | 489 | ||
20 | B1 | 281 | 268 | 0.953 | 60 | 490 | ||
21 | B2 | 3152 | 2968 | 0.942 | 60 | 491 | ||
22 | B2 | 3086 | 2887 | 0.936 | 60 | 492 | ||
23 | B2 | 1605 | 1464 | 0.912 | 60 | 493 | ||
24 | B2 | 1496 | 1378 | 0.921 | 60 | 494 | ||
25 | B2 | 1440 | 1338 | 0.929 | 60 | 495 | ||
26 | B2 | 1060 | 1054 | 0.995 | 60 | 496 | ||
27 | B2 | 983 | 922 | 0.938 | 60 | 497 | ||
CH3COOCH3 | methyl acetate | 1 | A' | 3250 | 3035 | 0.934 | 61 | 498 |
2 | A' | 3249 | 3031 | 0.933 | 61 | 499 | ||
3 | A' | 3150 | 2966 | 0.941 | 61 | 500 | ||
4 | A' | 3146 | 2964 | 0.942 | 61 | 501 | ||
5 | A' | 1844 | 1771 | 0.960 | 61 | 502 | ||
6 | A' | 1623 | 1460 | 0.899 | 61 | 503 | ||
7 | A' | 1588 | 1440 | 0.907 | 61 | 504 | ||
8 | A' | 1557 | 1430 | 0.919 | 61 | 505 | ||
9 | A' | 1503 | 1375 | 0.915 | 61 | 506 | ||
10 | A' | 1314 | 1248 | 0.950 | 61 | 507 | ||
11 | A' | 1243 | 1159 | 0.933 | 61 | 508 | ||
12 | A' | 1125 | 1060 | 0.942 | 61 | 509 | ||
13 | A' | 1015 | 980 | 0.966 | 61 | 510 | ||
14 | A' | 850 | 844 | 0.993 | 61 | 511 | ||
15 | A' | 654 | 639 | 0.977 | 61 | 512 | ||
16 | A' | 418 | 429 | 1.027 | 61 | 513 | ||
17 | A' | 276 | 303 | 1.099 | 61 | 514 | ||
18 | A" | 3212 | 3005 | 0.935 | 61 | 515 | ||
19 | A" | 3210 | 2994 | 0.933 | 61 | 516 | ||
20 | A" | 1608 | 1460 | 0.908 | 61 | 517 | ||
21 | A" | 1596 | 1430 | 0.896 | 61 | 518 | ||
22 | A" | 1220 | 1187 | 0.973 | 61 | 519 | ||
23 | A" | 1151 | 1036 | 0.900 | 61 | 520 | ||
24 | A" | 618 | 607 | 0.982 | 61 | 521 | ||
25 | A" | 174 | 187 | 1.073 | 61 | 522 | ||
26 | A" | 116 | 136 | 1.177 | 61 | 523 | ||
27 | A" | 105 | 110 | 1.048 | 61 | 524 | ||
CH3CHClCH3 | Propane, 2-chloro- | 1 | A' | 3219 | 3005 | 0.934 | 62 | 525 |
2 | A' | 3191 | 2955 | 0.926 | 62 | 526 | ||
3 | A' | 3173 | 2927 | 0.923 | 62 | 527 | ||
4 | A' | 3109 | 2878 | 0.926 | 62 | 528 | ||
5 | A' | 1612 | 1472 | 0.913 | 62 | 529 | ||
6 | A' | 1602 | 1454 | 0.908 | 62 | 530 | ||
7 | A' | 1523 | 1390 | 0.913 | 62 | 531 | ||
8 | A' | 1339 | 1270 | 0.948 | 62 | 532 | ||
9 | A' | 1260 | 1163 | 0.923 | 62 | 533 | ||
10 | A' | 1133 | 1065 | 0.940 | 62 | 534 | ||
11 | A' | 899 | 888 | 0.987 | 62 | 535 | ||
12 | A' | 601 | 633 | 1.054 | 62 | 536 | ||
13 | A' | 428 | 418 | 0.977 | 62 | 537 | ||
14 | A' | 342 | 336 | 0.982 | 62 | 538 | ||
15 | A' | 280 | 253 | 0.905 | 62 | 539 | ||
16 | A" | 3195 | 2997 | 0.938 | 62 | 540 | ||
17 | A" | 3170 | 2985 | 0.942 | 62 | 541 | ||
18 | A" | 3102 | 2947 | 0.950 | 62 | 542 | ||
19 | A" | 1594 | 1472 | 0.923 | 62 | 543 | ||
20 | A" | 1590 | 1454 | 0.915 | 62 | 544 | ||
21 | A" | 1508 | 1377 | 0.913 | 62 | 545 | ||
22 | A" | 1437 | 1334 | 0.928 | 62 | 546 | ||
23 | A" | 1179 | 1123 | 0.953 | 62 | 547 | ||
24 | A" | 1024 | 972 | 0.950 | 62 | 548 | ||
25 | A" | 1000 | 936 | 0.936 | 62 | 549 | ||
26 | A" | 322 | 317 | 0.984 | 62 | 550 | ||
27 | A" | 258 | 276 | 1.069 | 62 | 551 | ||
C6H6 | Fulvene | 1 | A1 | 3330 | 3088 | 0.927 | 63 | 552 |
2 | A1 | 3299 | 3051 | 0.925 | 63 | 553 | ||
3 | A1 | 3221 | 3008 | 0.934 | 63 | 554 | ||
4 | A1 | 1782 | 1632 | 0.916 | 63 | 555 | ||
5 | A1 | 1603 | 1486 | 0.927 | 63 | 556 | ||
6 | A1 | 1549 | 1449 | 0.935 | 63 | 557 | ||
7 | A1 | 1432 | 1342 | 0.937 | 63 | 558 | ||
8 | A1 | 1184 | 1082 | 0.914 | 63 | 559 | ||
9 | A1 | 970 | 986 | 1.016 | 63 | 560 | ||
10 | A1 | 912 | 894 | 0.980 | 63 | 561 | ||
11 | A1 | 703 | 641 | 0.912 | 63 | 562 | ||
12 | A2 | 966 | 63 | 563 | ||||
13 | A2 | 819 | 63 | 564 | ||||
14 | A2 | 729 | 666 | 0.914 | 63 | 565 | ||
15 | A2 | 515 | 494 | 0.959 | 63 | 566 | ||
16 | B1 | 1020 | 926 | 0.908 | 63 | 567 | ||
17 | B1 | 979 | 907 | 0.927 | 63 | 568 | ||
18 | B1 | 800 | 769 | 0.961 | 63 | 569 | ||
19 | B1 | 632 | 613 | 0.969 | 63 | 570 | ||
20 | B1 | 198 | 63 | 571 | ||||
21 | B2 | 3317 | 63 | 572 | ||||
22 | B2 | 3298 | 3104 | 0.941 | 63 | 573 | ||
23 | B2 | 3292 | 3075 | 0.934 | 63 | 574 | ||
24 | B2 | 1677 | 1550 | 0.924 | 63 | 575 | ||
25 | B2 | 1392 | 1314 | 0.944 | 63 | 576 | ||
26 | B2 | 1313 | 1232 | 0.939 | 63 | 577 | ||
27 | B2 | 1179 | 1077 | 0.913 | 63 | 578 | ||
28 | B2 | 1002 | 952 | 0.950 | 63 | 579 | ||
29 | B2 | 850 | 795 | 0.936 | 63 | 580 | ||
30 | B2 | 366 | 350 | 0.957 | 63 | 581 | ||
CH3CH2CH2CN | Butanenitrile | 1 | A' | 3188 | 2977 | 0.934 | 64 | 582 |
2 | A' | 3142 | 2895 | 0.922 | 64 | 583 | ||
3 | A' | 3132 | 2888 | 0.922 | 64 | 584 | ||
4 | A' | 3116 | 2883 | 0.925 | 64 | 585 | ||
5 | A' | 2425 | 2263 | 0.933 | 64 | 586 | ||
6 | A' | 1620 | 1472 | 0.909 | 64 | 587 | ||
7 | A' | 1608 | 1457 | 0.906 | 64 | 588 | ||
8 | A' | 1590 | 1438 | 0.904 | 64 | 589 | ||
9 | A' | 1521 | 1393 | 0.916 | 64 | 590 | ||
10 | A' | 1461 | 1346 | 0.921 | 64 | 591 | ||
11 | A' | 1403 | 1334 | 0.951 | 64 | 592 | ||
12 | A' | 1173 | 1100 | 0.937 | 64 | 593 | ||
13 | A' | 1052 | 1053 | 1.001 | 64 | 594 | ||
14 | A' | 965 | 920 | 0.953 | 64 | 595 | ||
15 | A' | 909 | 842 | 0.926 | 64 | 596 | ||
16 | A' | 576 | 551 | 0.957 | 64 | 597 | ||
17 | A' | 371 | 358 | 0.964 | 64 | 598 | ||
18 | A' | 188 | 64 | 599 | ||||
19 | A" | 3196 | 2986 | 0.934 | 64 | 600 | ||
20 | A" | 3173 | 2964 | 0.934 | 64 | 601 | ||
21 | A" | 3161 | 2950 | 0.933 | 64 | 602 | ||
22 | A" | 1618 | 1469 | 0.908 | 64 | 603 | ||
23 | A" | 1415 | 1267 | 0.895 | 64 | 604 | ||
24 | A" | 1358 | 1234 | 0.909 | 64 | 605 | ||
25 | A" | 1223 | 1083 | 0.886 | 64 | 606 | ||
26 | A" | 947 | 871 | 0.920 | 64 | 607 | ||
27 | A" | 785 | 764 | 0.974 | 64 | 608 | ||
28 | A" | 455 | 370 | 0.813 | 64 | 609 | ||
29 | A" | 248 | 64 | 610 | ||||
30 | A" | 106 | 64 | 611 | ||||
C6H5Cl | chlorobenzene | 1 | A1 | 3302 | 3084 | 0.934 | 65 | 612 |
2 | A1 | 3283 | 3054 | 0.930 | 65 | 613 | ||
3 | A1 | 3258 | 3031 | 0.930 | 65 | 614 | ||
4 | A1 | 1673 | 1586 | 0.948 | 65 | 615 | ||
5 | A1 | 1590 | 1483 | 0.933 | 65 | 616 | ||
6 | A1 | 1280 | 1174 | 0.917 | 65 | 617 | ||
7 | A1 | 1150 | 1092 | 0.949 | 65 | 618 | ||
8 | A1 | 1097 | 1025 | 0.935 | 65 | 619 | ||
9 | A1 | 1062 | 1003 | 0.945 | 65 | 620 | ||
10 | A1 | 735 | 706 | 0.960 | 65 | 621 | ||
11 | A1 | 416 | 417 | 1.002 | 65 | 622 | ||
12 | A2 | 1034 | 961 | 0.929 | 65 | 623 | ||
13 | A2 | 907 | 832 | 0.917 | 65 | 624 | ||
14 | A2 | 443 | 403 | 0.909 | 65 | 625 | ||
15 | B1 | 1031 | 981 | 0.952 | 65 | 626 | ||
16 | B1 | 987 | 902 | 0.914 | 65 | 627 | ||
17 | B1 | 808 | 741 | 0.916 | 65 | 628 | ||
18 | B1 | 735 | 685 | 0.931 | 65 | 629 | ||
19 | B1 | 507 | 467 | 0.921 | 65 | 630 | ||
20 | B1 | 201 | 198 | 0.984 | 65 | 631 | ||
21 | B2 | 3297 | 3098 | 0.940 | 65 | 632 | ||
22 | B2 | 3269 | 3067 | 0.938 | 65 | 633 | ||
23 | B2 | 1680 | 1598 | 0.951 | 65 | 634 | ||
24 | B2 | 1551 | 1448 | 0.934 | 65 | 635 | ||
25 | B2 | 1433 | 1326 | 0.925 | 65 | 636 | ||
26 | B2 | 1306 | 1271 | 0.973 | 65 | 637 | ||
27 | B2 | 1216 | 1157 | 0.951 | 65 | 638 | ||
28 | B2 | 1140 | 1068 | 0.937 | 65 | 639 | ||
29 | B2 | 676 | 615 | 0.909 | 65 | 640 | ||
30 | B2 | 287 | 295 | 1.028 | 65 | 641 |
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0.70 | 0.75 | 0.80 | 0.85 | 0.90 | 0.95 | 1.00 | 1.05 | 1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | ||||||||||||||||||||||||||||||
Ratio of experimental frequency to calculated frequency |