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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 | ||
0.963 ± 0.032 | 69 | 353 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
LiH | Lithium Hydride | 1 | Σ | 1359 | 1360 | 1.000 | 1 | 1 |
Li2 | Lithium diatomic | 1 | Σg | 335 | 346 | 1.032 | 2 | 2 |
NaH | sodium hydride | 1 | Σ | 1105 | 1133 | 1.026 | 3 | 3 |
Na2 | Sodium diatomic | 1 | Σg | 152 | 158 | 1.039 | 4 | 4 |
BeH | beryllium monohydride | 1 | Σ | 2038 | 1987 | 0.975 | 5 | 5 |
C2 | Carbon diatomic | 1 | Σg | 1831 | 1827 | 0.998 | 6 | 6 |
CN | Cyano radical | 1 | Σ | 2093 | 2042 | 0.976 | 7 | 7 |
N2 | Nitrogen diatomic | 1 | Σg | 2342 | 2330 | 0.995 | 8 | 8 |
1 | Σg | 1744 | 1733 | 0.994 | 8 | 9 | ||
P2 | Phosphorus diatomic | 1 | Σg | 757 | 775 | 1.024 | 9 | 10 |
BeO | beryllium oxide | 1 | Σ | 1372 | 1435 | 1.045 | 10 | 11 |
CO | Carbon monoxide | 1 | Σ | 2146 | 2143 | 0.998 | 11 | 12 |
1 | Σ | 1749 | 11 | 13 | ||||
MgO | magnesium oxide | 1 | Σ | 732 | 775 | 1.058 | 12 | 14 |
SiO | Silicon monoxide | 1 | Σ | 1157 | 1230 | 1.062 | 13 | 15 |
HS | Mercapto radical | 1 | Σ | 2702 | 2599 | 0.962 | 14 | 16 |
SO | Sulfur monoxide | 1 | Σ | 1079 | 1138 | 1.055 | 15 | 17 |
1 | Σ | 1005 | 1054 | 1.049 | 15 | 18 | ||
SiS | silicon monosulfide | 1 | Σ | 729 | 744 | 1.022 | 16 | 19 |
HF | Hydrogen fluoride | 1 | Σ | 4156 | 3961 | 0.953 | 17 | 20 |
F2 | Fluorine diatomic | 1 | Σg | 783 | 894 | 1.142 | 18 | 21 |
AlF | Aluminum monofluoride | 1 | Σ | 790 | 793 | 1.003 | 19 | 22 |
SF | Monosulfur monofluoride | 1 | Σ | 799 | 829 | 1.038 | 20 | 23 |
HCl | Hydrogen chloride | 1 | Σ | 3026 | 2886 | 0.954 | 21 | 24 |
BeCl | beryllium monochloride | 1 | Σ | 848 | 847 | 0.999 | 22 | 25 |
ClO | Monochlorine monoxide | 1 | Σ | 755 | 843 | 1.116 | 23 | 26 |
ClF | Chlorine monofluoride | 1 | Σ | 708 | 773 | 1.092 | 24 | 27 |
NaCl | Sodium Chloride | 1 | Σ | 350 | 361 | 1.033 | 25 | 28 |
AlCl | Aluminum monochloride | 1 | Σ | 476 | 478 | 1.004 | 26 | 29 |
SCl | sulfur monochloride | 1 | Σ | 539 | 577 | 1.070 | 27 | 30 |
Cl2 | Chlorine diatomic | 1 | Σg | 506 | 554 | 1.095 | 28 | 31 |
BeH2 | beryllium dihydride | 2 | Σu | 2251 | 2159 | 0.959 | 29 | 32 |
3 | Πu | 724 | 698 | 0.964 | 29 | 33 | ||
MgH2 | magnesium dihydride | 2 | Σu | 1614 | 1572 | 0.974 | 30 | 34 |
3 | Πu | 441 | 440 | 0.997 | 30 | 35 | ||
SiH2 | silicon dihydride | 1 | A1 | 2070 | 1996 | 0.964 | 31 | 36 |
2 | A1 | 1028 | 999 | 0.972 | 31 | 37 | ||
3 | B2 | 2070 | 1993 | 0.963 | 31 | 38 | ||
HCN | Hydrogen cyanide | 1 | Σ | 3453 | 3312 | 0.959 | 32 | 39 |
2 | Σ | 2101 | 2089 | 0.994 | 32 | 40 | ||
3 | Π | 710 | 712 | 1.002 | 32 | 41 | ||
H2O | Water | 1 | A1 | 3824 | 3657 | 0.956 | 33 | 42 |
2 | A1 | 1691 | 1595 | 0.943 | 33 | 43 | ||
3 | B2 | 3930 | 3756 | 0.956 | 33 | 44 | ||
HNO | Nitrosyl hydride | 1 | A' | 2853 | 2684 | 0.941 | 34 | 45 |
2 | A' | 1600 | 1565 | 0.979 | 34 | 46 | ||
3 | A' | 1548 | 1501 | 0.970 | 34 | 47 | ||
CO2 | Carbon dioxide | 1 | Σg | 1340 | 1333 | 0.995 | 35 | 48 |
2 | Σu | 2403 | 2349 | 0.978 | 35 | 49 | ||
3 | Πu | 652 | 667 | 1.023 | 35 | 50 | ||
N2O | Nitrous oxide | 1 | Σ | 2726 | 2224 | 0.816 | 36 | 51 |
2 | Σ | 1443 | 1285 | 0.890 | 36 | 52 | ||
3 | Π | 423 | 589 | 1.393 | 36 | 53 | ||
SO2 | Sulfur dioxide | 1 | A1 | 1072 | 1151 | 1.074 | 37 | 54 |
2 | A1 | 493 | 518 | 1.050 | 37 | 55 | ||
3 | B2 | 1262 | 1362 | 1.079 | 37 | 56 | ||
FNO | Nitrosyl fluoride | 1 | A' | 1873 | 1844 | 0.984 | 38 | 57 |
2 | A' | 787 | 766 | 0.974 | 38 | 58 | ||
3 | A' | 519 | 520 | 1.002 | 38 | 59 | ||
ClCN | chlorocyanogen | 1 | Σ | 2235 | 2216 | 0.992 | 39 | 60 |
2 | Σ | 734 | 744 | 1.014 | 39 | 61 | ||
3 | Π | 365 | 378 | 1.035 | 39 | 62 | ||
BH3 | boron trihydride | 2 | A2" | 1158 | 1148 | 0.991 | 40 | 63 |
3 | E' | 2704 | 2602 | 0.962 | 40 | 64 | ||
4 | E' | 1214 | 1197 | 0.986 | 40 | 65 | ||
AlH3 | aluminum trihydride | 1 | A1' | 1925 | 1900 | 0.987 | 41 | 66 |
2 | A2" | 722 | 698 | 0.967 | 41 | 67 | ||
3 | E' | 1936 | 1883 | 0.973 | 41 | 68 | ||
4 | E' | 793 | 783 | 0.988 | 41 | 69 | ||
C2H2 | Acetylene | 1 | Σg | 3506 | 3374 | 0.962 | 42 | 70 |
2 | Σg | 1988 | 1974 | 0.993 | 42 | 71 | ||
3 | Σu | 3414 | 3289 | 0.963 | 42 | 72 | ||
4 | Πg | 531 | 612 | 1.154 | 42 | 73 | ||
5 | Πu | 737 | 730 | 0.990 | 42 | 74 | ||
NH3 | Ammonia | 1 | A1 | 3440 | 3337 | 0.970 | 43 | 75 |
2 | A1 | 1181 | 950 | 0.804 | 43 | 76 | ||
3 | E | 3568 | 3444 | 0.965 | 43 | 77 | ||
4 | E | 1688 | 1627 | 0.964 | 43 | 78 | ||
PH3 | Phosphine | 1 | A1 | 2423 | 2323 | 0.959 | 44 | 79 |
2 | A1 | 1035 | 992 | 0.958 | 44 | 80 | ||
3 | E | 2438 | 2328 | 0.955 | 44 | 81 | ||
4 | E | 1143 | 1118 | 0.978 | 44 | 82 | ||
P4 | Phosphorus tetramer | 1 | A1 | 592 | 601 | 1.015 | 45 | 83 |
2 | E | 352 | 361 | 1.025 | 45 | 84 | ||
3 | T2 | 444 | 467 | 1.051 | 45 | 85 | ||
H2CO | Formaldehyde | 1 | A1 | 2930 | 2782 | 0.949 | 46 | 86 |
2 | A1 | 1790 | 1746 | 0.976 | 46 | 87 | ||
3 | A1 | 1537 | 1500 | 0.976 | 46 | 88 | ||
4 | B1 | 1178 | 1167 | 0.991 | 46 | 89 | ||
5 | B2 | 2993 | 2843 | 0.950 | 46 | 90 | ||
6 | B2 | 1267 | 1249 | 0.986 | 46 | 91 | ||
H2O2 | Hydrogen peroxide | 1 | A | 3787 | 3599 | 0.950 | 47 | 92 |
2 | A | 3698 | 1402 | 0.379 | 47 | 93 | ||
3 | A | 1455 | 877 | 0.603 | 47 | 94 | ||
4 | A | 1435 | 371 | 0.259 | 47 | 95 | ||
H2CS | Thioformaldehyde | 1 | A1 | 3092 | 2971 | 0.961 | 48 | 96 |
2 | A1 | 1492 | 1456 | 0.975 | 48 | 97 | ||
3 | A1 | 1065 | 1059 | 0.995 | 48 | 98 | ||
4 | B1 | 988 | 990 | 1.002 | 48 | 99 | ||
5 | B2 | 3184 | 3025 | 0.950 | 48 | 100 | ||
6 | B2 | 1000 | 991 | 0.991 | 48 | 101 | ||
H2S2 | Disulfane | 1 | A | 2689 | 2556 | 0.950 | 49 | 102 |
2 | A | 889 | 882 | 0.993 | 49 | 103 | ||
3 | A | 498 | 515 | 1.034 | 49 | 104 | ||
4 | A | 414 | 417 | 1.008 | 49 | 105 | ||
5 | B | 2692 | 2559 | 0.950 | 49 | 106 | ||
6 | B | 891 | 878 | 0.986 | 49 | 107 | ||
BF3 | Borane, trifluoro- | 1 | A1' | 868 | 888 | 1.023 | 50 | 108 |
2 | A2" | 712 | 691 | 0.970 | 50 | 109 | ||
3 | E' | 1471 | 1449 | 0.985 | 50 | 110 | ||
4 | E' | 483 | 480 | 0.994 | 50 | 111 | ||
AlF3 | Aluminum trifluoride | 1 | A1' | 674 | 690 | 1.024 | 51 | 112 |
2 | A2" | 294 | 297 | 1.009 | 51 | 113 | ||
3 | E' | 948 | 935 | 0.986 | 51 | 114 | ||
4 | E' | 235 | 263 | 1.117 | 51 | 115 | ||
BCl3 | Borane, trichloro- | 1 | A1' | 481 | 471 | 0.979 | 52 | 116 |
2 | A2" | 464 | 460 | 0.992 | 52 | 117 | ||
3 | E' | 996 | 956 | 0.960 | 52 | 118 | ||
4 | E' | 259 | 243 | 0.939 | 52 | 119 | ||
CH4 | Methane | 1 | A1 | 3047 | 2917 | 0.957 | 53 | 120 |
2 | E | 1553 | 1534 | 0.988 | 53 | 121 | ||
3 | T2 | 3183 | 3019 | 0.948 | 53 | 122 | ||
4 | T2 | 1335 | 1306 | 0.978 | 53 | 123 | ||
HCOOH | Formic acid | 1 | A' | 3748 | 3570 | 0.952 | 54 | 124 |
2 | A' | 3087 | 2943 | 0.953 | 54 | 125 | ||
3 | A' | 1847 | 1770 | 0.959 | 54 | 126 | ||
4 | A' | 1417 | 1387 | 0.979 | 54 | 127 | ||
5 | A' | 1337 | 1229 | 0.919 | 54 | 128 | ||
6 | A' | 1149 | 1105 | 0.961 | 54 | 129 | ||
7 | A' | 630 | 625 | 0.992 | 54 | 130 | ||
8 | A" | 1056 | 1033 | 0.978 | 54 | 131 | ||
9 | A" | 694 | 638 | 0.920 | 54 | 132 | ||
C2H4 | Ethylene | 1 | Ag | 3169 | 3026 | 0.955 | 55 | 133 |
2 | Ag | 1673 | 1623 | 0.970 | 55 | 134 | ||
3 | Ag | 1359 | 1342 | 0.988 | 55 | 135 | ||
4 | Au | 1032 | 1023 | 0.991 | 55 | 136 | ||
5 | B1u | 3150 | 2989 | 0.949 | 55 | 137 | ||
6 | B1u | 1461 | 1444 | 0.988 | 55 | 138 | ||
7 | B2g | 912 | 940 | 1.031 | 55 | 139 | ||
8 | B2u | 3265 | 3105 | 0.951 | 55 | 140 | ||
9 | B2u | 819 | 826 | 1.009 | 55 | 141 | ||
10 | B3g | 3239 | 3086 | 0.953 | 55 | 142 | ||
11 | B3g | 1228 | 1217 | 0.991 | 55 | 143 | ||
12 | B3u | 951 | 949 | 0.998 | 55 | 144 | ||
CH3OH | Methyl alcohol | 1 | A' | 3842 | 3681 | 0.958 | 56 | 145 |
2 | A' | 3141 | 3000 | 0.955 | 56 | 146 | ||
3 | A' | 3003 | 2844 | 0.947 | 56 | 147 | ||
4 | A' | 1509 | 1477 | 0.979 | 56 | 148 | ||
5 | A' | 1486 | 1455 | 0.979 | 56 | 149 | ||
6 | A' | 1406 | 1345 | 0.956 | 56 | 150 | ||
7 | A' | 1103 | 1060 | 0.961 | 56 | 151 | ||
8 | A' | 1075 | 1033 | 0.961 | 56 | 152 | ||
9 | A" | 3060 | 2960 | 0.967 | 56 | 153 | ||
10 | A" | 1492 | 1477 | 0.990 | 56 | 154 | ||
11 | A" | 1173 | 1165 | 0.993 | 56 | 155 | ||
12 | A" | 348 | 200 | 0.574 | 56 | 156 | ||
CHONH2 | formamide | 1 | A' | 3763 | 3564 | 0.947 | 57 | 157 |
2 | A' | 3609 | 3439 | 0.953 | 57 | 158 | ||
3 | A' | 2969 | 2854 | 0.961 | 57 | 159 | ||
4 | A' | 1836 | 1754 | 0.955 | 57 | 160 | ||
5 | A' | 1604 | 1577 | 0.983 | 57 | 161 | ||
6 | A' | 1423 | 1390 | 0.977 | 57 | 162 | ||
7 | A' | 1280 | 1258 | 0.983 | 57 | 163 | ||
8 | A' | 1051 | 1046 | 0.995 | 57 | 164 | ||
9 | A' | 562 | 581 | 1.035 | 57 | 165 | ||
10 | A" | 1047 | 1021 | 0.975 | 57 | 166 | ||
11 | A" | 639 | 603 | 0.943 | 57 | 167 | ||
12 | A" | 283i | 289 | -1.019 | 57 | 168 | ||
B2Cl4 | Diboron tetrachloride | 1 | A1 | 1171 | 1122 | 0.958 | 58 | 169 |
2 | A1 | 410 | 401 | 0.977 | 58 | 170 | ||
3 | A1 | 175 | 176 | 1.008 | 58 | 171 | ||
5 | B2 | 748 | 728 | 0.973 | 58 | 172 | ||
6 | B2 | 295 | 289 | 0.981 | 58 | 173 | ||
7 | E | 960 | 917 | 0.955 | 58 | 174 | ||
8 | E | 502 | 512 | 1.021 | 58 | 175 | ||
9 | E | 97 | 104 | 1.069 | 58 | 176 | ||
CH2CCH2 | allene | 1 | A1 | 1078 | 3015 | 2.797 | 59 | 177 |
8 | E | 1479 | 3086 | 2.086 | 59 | 178 | ||
9 | E | 1013 | 999 | 0.986 | 59 | 179 | ||
10 | E | 835 | 841 | 1.008 | 59 | 180 | ||
11 | E | 343 | 355 | 1.035 | 59 | 181 | ||
CH2N4 | 1H-Tetrazole | 1 | A' | 3669 | 3447 | 0.940 | 60 | 182 |
2 | A' | 3311 | 3102 | 0.937 | 60 | 183 | ||
3 | A' | 1507 | 1441 | 0.956 | 60 | 184 | ||
4 | A' | 1473 | 1384 | 0.940 | 60 | 185 | ||
5 | A' | 1285 | 1259 | 0.980 | 60 | 186 | ||
6 | A' | 1258 | 1159 | 0.921 | 60 | 187 | ||
7 | A' | 1141 | 1084 | 0.950 | 60 | 188 | ||
8 | A' | 1060 | 1015 | 0.957 | 60 | 189 | ||
9 | A' | 1049 | 1002 | 0.956 | 60 | 190 | ||
10 | A' | 1000 | 969 | 0.969 | 60 | 191 | ||
11 | A' | 954 | 925 | 0.970 | 60 | 192 | ||
12 | A" | 848 | 906 | 1.068 | 60 | 193 | ||
13 | A" | 727 | 663 | 0.912 | 60 | 194 | ||
14 | A" | 682 | 658 | 0.965 | 60 | 195 | ||
15 | A" | 541 | 578 | 1.068 | 60 | 196 | ||
C2H6 | Ethane | 1 | A1g | 3053 | 2954 | 0.967 | 61 | 197 |
2 | A1g | 1427 | 1388 | 0.973 | 61 | 198 | ||
3 | A1g | 1025 | 995 | 0.971 | 61 | 199 | ||
4 | A1u | 325 | 289 | 0.890 | 61 | 200 | ||
5 | A2u | 3048 | 2896 | 0.950 | 61 | 201 | ||
6 | A2u | 1395 | 1379 | 0.988 | 61 | 202 | ||
7 | Eg | 3122 | 2969 | 0.951 | 61 | 203 | ||
8 | Eg | 1495 | 1468 | 0.982 | 61 | 204 | ||
9 | Eg | 1218 | 1190 | 0.977 | 61 | 205 | ||
10 | Eu | 3143 | 2985 | 0.950 | 61 | 206 | ||
11 | Eu | 1498 | 1469 | 0.981 | 61 | 207 | ||
12 | Eu | 817 | 822 | 1.007 | 61 | 208 | ||
C3H5 | Allyl radical | 1 | A1 | 3272 | 3114 | 0.952 | 62 | 209 |
2 | A1 | 3173 | 3048 | 0.960 | 62 | 210 | ||
4 | A1 | 1521 | 1488 | 0.978 | 62 | 211 | ||
5 | A1 | 1268 | 1245 | 0.982 | 62 | 212 | ||
6 | A1 | 1035 | 1066 | 1.030 | 62 | 213 | ||
7 | A1 | 422 | 427 | 1.012 | 62 | 214 | ||
9 | A2 | 555 | 549 | 0.989 | 62 | 215 | ||
10 | B1 | 996 | 968 | 0.972 | 62 | 216 | ||
11 | B1 | 767 | 802 | 1.045 | 62 | 217 | ||
12 | B1 | 527 | 518 | 0.983 | 62 | 218 | ||
13 | B2 | 3268 | 3105 | 0.950 | 62 | 219 | ||
14 | B2 | 3160 | 3016 | 0.954 | 62 | 220 | ||
15 | B2 | 1510 | 1463 | 0.969 | 62 | 221 | ||
16 | B2 | 1409 | 1389 | 0.986 | 62 | 222 | ||
17 | B2 | 1188 | 1182 | 0.995 | 62 | 223 | ||
C3H3NO | Oxazole | 1 | A' | 3320 | 3170 | 0.955 | 63 | 224 |
2 | A' | 3298 | 3144 | 0.953 | 63 | 225 | ||
3 | A' | 3282 | 3141 | 0.957 | 63 | 226 | ||
4 | A' | 1581 | 1537 | 0.972 | 63 | 227 | ||
5 | A' | 1547 | 1504 | 0.972 | 63 | 228 | ||
6 | A' | 1356 | 1324 | 0.976 | 63 | 229 | ||
7 | A' | 1268 | 1252 | 0.987 | 63 | 230 | ||
8 | A' | 1175 | 1139 | 0.969 | 63 | 231 | ||
9 | A' | 1120 | 1086 | 0.969 | 63 | 232 | ||
10 | A' | 1103 | 1078 | 0.978 | 63 | 233 | ||
11 | A' | 1073 | 1046 | 0.974 | 63 | 234 | ||
12 | A' | 917 | 899 | 0.980 | 63 | 235 | ||
13 | A' | 906 | 854 | 0.943 | 63 | 236 | ||
14 | A" | 852 | 907 | 1.064 | 63 | 237 | ||
15 | A" | 835 | 830 | 0.994 | 63 | 238 | ||
16 | A" | 751 | 750 | 0.998 | 63 | 239 | ||
17 | A" | 654 | 647 | 0.990 | 63 | 240 | ||
18 | A" | 614 | 607 | 0.988 | 63 | 241 | ||
C3H6 | Cyclopropane | 1 | A1' | 3162 | 3038 | 0.961 | 64 | 242 |
2 | A1' | 1521 | 1479 | 0.972 | 64 | 243 | ||
3 | A1' | 1219 | 1188 | 0.974 | 64 | 244 | ||
4 | A1" | 1151 | 1126 | 0.979 | 64 | 245 | ||
5 | A2' | 1074 | 1070 | 0.996 | 64 | 246 | ||
6 | A2" | 3258 | 3103 | 0.952 | 64 | 247 | ||
7 | A2" | 848 | 854 | 1.007 | 64 | 248 | ||
8 | E' | 3149 | 3025 | 0.960 | 64 | 249 | ||
9 | E' | 1459 | 1438 | 0.986 | 64 | 250 | ||
10 | E' | 1061 | 1029 | 0.970 | 64 | 251 | ||
11 | E' | 897 | 866 | 0.965 | 64 | 252 | ||
12 | E" | 3239 | 3082 | 0.952 | 64 | 253 | ||
13 | E" | 1204 | 1188 | 0.987 | 64 | 254 | ||
14 | E" | 731 | 739 | 1.011 | 64 | 255 | ||
CH2CHCH3 | Propene | 1 | A' | 3249 | 3090 | 0.951 | 65 | 256 |
2 | A' | 3162 | 3013 | 0.953 | 65 | 257 | ||
3 | A' | 3149 | 2991 | 0.950 | 65 | 258 | ||
4 | A' | 3135 | 2954 | 0.942 | 65 | 259 | ||
5 | A' | 3041 | 2871 | 0.944 | 65 | 260 | ||
6 | A' | 1702 | 1650 | 0.969 | 65 | 261 | ||
7 | A' | 1486 | 1470 | 0.989 | 65 | 262 | ||
8 | A' | 1445 | 1420 | 0.982 | 65 | 263 | ||
9 | A' | 1399 | 1378 | 0.985 | 65 | 264 | ||
10 | A' | 1308 | 1297 | 0.992 | 65 | 265 | ||
11 | A' | 1185 | 1171 | 0.988 | 65 | 266 | ||
12 | A' | 937 | 963 | 1.027 | 65 | 267 | ||
13 | A' | 932 | 920 | 0.988 | 65 | 268 | ||
14 | A' | 416 | 428 | 1.030 | 65 | 269 | ||
15 | A" | 3113 | 2954 | 0.949 | 65 | 270 | ||
16 | A" | 1473 | 1443 | 0.980 | 65 | 271 | ||
17 | A" | 1056 | 1045 | 0.990 | 65 | 272 | ||
18 | A" | 1003 | 991 | 0.988 | 65 | 273 | ||
19 | A" | 906 | 912 | 1.007 | 65 | 274 | ||
20 | A" | 574 | 578 | 1.008 | 65 | 275 | ||
21 | A" | 197 | 174 | 0.881 | 65 | 276 | ||
CHCCH2CH3 | 1-Butyne | 1 | A' | 3463 | 3332 | 0.962 | 66 | 277 |
2 | A' | 3144 | 2988 | 0.951 | 66 | 278 | ||
3 | A' | 3058 | 66 | 279 | ||||
4 | A' | 3054 | 66 | 280 | ||||
5 | A' | 2163 | 2116 | 0.978 | 66 | 281 | ||
6 | A' | 1495 | 1470 | 0.983 | 66 | 282 | ||
7 | A' | 1470 | 1446 | 0.983 | 66 | 283 | ||
8 | A' | 1408 | 1385 | 0.984 | 66 | 284 | ||
9 | A' | 1350 | 1322 | 0.979 | 66 | 285 | ||
10 | A' | 1092 | 1070 | 0.980 | 66 | 286 | ||
11 | A' | 1040 | 1008 | 0.969 | 66 | 287 | ||
12 | A' | 850 | 840 | 0.989 | 66 | 288 | ||
13 | A' | 598 | 634 | 1.060 | 66 | 289 | ||
14 | A' | 494 | 509 | 1.031 | 66 | 290 | ||
15 | A' | 187 | 197 | 1.049 | 66 | 291 | ||
16 | A" | 3151 | 2988 | 0.948 | 66 | 292 | ||
17 | A" | 3100 | 2939 | 0.948 | 66 | 293 | ||
18 | A" | 1487 | 1462 | 0.983 | 66 | 294 | ||
19 | A" | 1285 | 1261 | 0.981 | 66 | 295 | ||
20 | A" | 1104 | 1090 | 0.987 | 66 | 296 | ||
21 | A" | 782 | 782 | 1.001 | 66 | 297 | ||
22 | A" | 595 | 630 | 1.060 | 66 | 298 | ||
23 | A" | 341 | 344 | 1.007 | 66 | 299 | ||
24 | A" | 223 | 213 | 0.952 | 66 | 300 | ||
CH3CHClCH3 | Propane, 2-chloro- | 1 | A' | 3160 | 3005 | 0.951 | 67 | 301 |
2 | A' | 3141 | 2955 | 0.941 | 67 | 302 | ||
3 | A' | 3099 | 2927 | 0.944 | 67 | 303 | ||
4 | A' | 3053 | 2878 | 0.943 | 67 | 304 | ||
5 | A' | 1497 | 1472 | 0.984 | 67 | 305 | ||
6 | A' | 1483 | 1454 | 0.980 | 67 | 306 | ||
7 | A' | 1413 | 1390 | 0.984 | 67 | 307 | ||
8 | A' | 1288 | 1270 | 0.986 | 67 | 308 | ||
9 | A' | 1187 | 1163 | 0.980 | 67 | 309 | ||
10 | A' | 1078 | 1065 | 0.988 | 67 | 310 | ||
11 | A' | 915 | 888 | 0.971 | 67 | 311 | ||
12 | A' | 642 | 633 | 0.987 | 67 | 312 | ||
13 | A' | 420 | 418 | 0.994 | 67 | 313 | ||
14 | A' | 338 | 336 | 0.995 | 67 | 314 | ||
15 | A' | 278 | 253 | 0.909 | 67 | 315 | ||
16 | A" | 3157 | 2997 | 0.949 | 67 | 316 | ||
17 | A" | 3135 | 2985 | 0.952 | 67 | 317 | ||
18 | A" | 3049 | 2947 | 0.966 | 67 | 318 | ||
19 | A" | 1477 | 1472 | 0.997 | 67 | 319 | ||
20 | A" | 1473 | 1454 | 0.987 | 67 | 320 | ||
21 | A" | 1405 | 1377 | 0.980 | 67 | 321 | ||
22 | A" | 1356 | 1334 | 0.984 | 67 | 322 | ||
23 | A" | 1162 | 1123 | 0.967 | 67 | 323 | ||
24 | A" | 955 | 972 | 1.018 | 67 | 324 | ||
25 | A" | 932 | 936 | 1.004 | 67 | 325 | ||
26 | A" | 324 | 317 | 0.980 | 67 | 326 | ||
27 | A" | 247 | 276 | 1.119 | 67 | 327 | ||
C6H6 | Benzene | 1 | A1g | 3218 | 3062 | 0.951 | 68 | 328 |
2 | A1g | 1006 | 992 | 0.986 | 68 | 329 | ||
3 | A2g | 1353 | 1326 | 0.980 | 68 | 330 | ||
4 | A2u | 680 | 673 | 0.990 | 68 | 331 | ||
5 | B1u | 3179 | 3068 | 0.965 | 68 | 332 | ||
6 | B1u | 995 | 1010 | 1.015 | 68 | 333 | ||
7 | B2g | 952 | 995 | 1.045 | 68 | 334 | ||
8 | B2g | 629 | 703 | 1.118 | 68 | 335 | ||
9 | B2u | 1344 | 1310 | 0.975 | 68 | 336 | ||
10 | B2u | 1152 | 1150 | 0.998 | 68 | 337 | ||
11 | E1g | 850 | 849 | 0.999 | 68 | 338 | ||
12 | E1u | 3207 | 3063 | 0.955 | 68 | 339 | ||
13 | E1u | 1501 | 1486 | 0.990 | 68 | 340 | ||
14 | E1u | 1051 | 1038 | 0.988 | 68 | 341 | ||
15 | E2g | 3189 | 3047 | 0.955 | 68 | 342 | ||
16 | E2g | 1643 | 1596 | 0.971 | 68 | 343 | ||
17 | E2g | 1182 | 1178 | 0.997 | 68 | 344 | ||
18 | E2g | 604 | 606 | 1.004 | 68 | 345 | ||
19 | E2u | 948 | 975 | 1.029 | 68 | 346 | ||
20 | E2u | 396 | 410 | 1.037 | 68 | 347 |
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160 | ![]() |
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140 | ![]() |
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120 | ![]() |
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100 | ![]() |
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80 | ![]() |
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60 | ![]() |
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40 | ![]() |
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20 | ![]() |
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0 | ![]() |
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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 |