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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 | ||
0.997 ± 0.021 | 70 | 467 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
H2 | Hydrogen diatomic | 1 | Σg | 4350 | 4161 | 0.957 | 1 | 1 |
LiH | Lithium Hydride | 1 | Σ | 1390 | 1360 | 0.978 | 2 | 2 |
Na2 | Sodium diatomic | 1 | Σg | 154 | 158 | 1.022 | 3 | 3 |
BH | Boron monohydride | 1 | Σ | 2282 | 2269 | 0.994 | 4 | 4 |
SiH | Silylidyne | 1 | Σ | 1939 | 1971 | 1.016 | 5 | 5 |
CN | Cyano radical | 1 | Σ | 2071 | 2042 | 0.986 | 6 | 6 |
N2 | Nitrogen diatomic | 1 | Σg | 2333 | 2330 | 0.999 | 7 | 7 |
1 | Σg | 1444 | 1733 | 1.200 | 7 | 8 | ||
OH | Hydroxyl radical | 1 | Σ | 3547 | 3570 | 1.006 | 8 | 9 |
LiO | lithium oxide | 1 | Σ | 783 | 799 | 1.020 | 9 | 10 |
BO | boron monoxide | 1 | Σ | 1833 | 1862 | 1.016 | 10 | 11 |
CO | Carbon monoxide | 1 | Σ | 2109 | 2143 | 1.016 | 11 | 12 |
NaO | sodium monoxide | 1 | Σ | 457 | 12 | 13 | ||
HS | Mercapto radical | 1 | Σ | 2586 | 2599 | 1.005 | 13 | 14 |
HF | Hydrogen fluoride | 1 | Σ | 3911 | 3961 | 1.013 | 14 | 15 |
CF | Fluoromethylidyne | 1 | Σ | 1214 | 1286 | 1.060 | 15 | 16 |
F2 | Fluorine diatomic | 1 | Σg | 960 | 894 | 0.931 | 16 | 17 |
NaF | sodium fluoride | 1 | Σ | 505 | 529 | 1.046 | 17 | 18 |
SiF | silicon monofluoride | 1 | Σ | 774 | 848 | 1.095 | 18 | 19 |
HCl | Hydrogen chloride | 1 | Σ | 2854 | 2886 | 1.011 | 19 | 20 |
LiCl | lithium chloride | 1 | Σ | 626 | 634 | 1.013 | 20 | 21 |
ClF | Chlorine monofluoride | 1 | Σ | 730 | 773 | 1.060 | 21 | 22 |
SCl | sulfur monochloride | 1 | Σ | 524 | 577 | 1.102 | 22 | 23 |
Cl2 | Chlorine diatomic | 1 | Σg | 498 | 554 | 1.113 | 23 | 24 |
MgH2 | magnesium dihydride | 2 | Σu | 1605 | 1572 | 0.979 | 24 | 25 |
3 | Πu | 426 | 440 | 1.031 | 24 | 26 | ||
H2O | Water | 1 | A1 | 3655 | 3657 | 1.001 | 25 | 27 |
2 | A1 | 1596 | 1595 | 0.999 | 25 | 28 | ||
3 | B2 | 3757 | 3756 | 1.000 | 25 | 29 | ||
HBO | Boron hydride oxide | 1 | Σ | 2837 | 2850 | 1.005 | 26 | 30 |
2 | Σ | 1797 | 1826 | 1.016 | 26 | 31 | ||
3 | Π | 750 | 756 | 1.009 | 26 | 32 | ||
HO2 | Hydroperoxy radical | 1 | A' | 3411 | 3436 | 1.007 | 27 | 33 |
2 | A' | 1361 | 1392 | 1.022 | 27 | 34 | ||
3 | A' | 1057 | 1098 | 1.039 | 27 | 35 | ||
CO2 | Carbon dioxide | 1 | Σg | 1304 | 1333 | 1.022 | 28 | 36 |
2 | Σu | 2311 | 2349 | 1.016 | 28 | 37 | ||
3 | Πu | 636 | 667 | 1.049 | 28 | 38 | ||
N2O | Nitrous oxide | 1 | Σ | 2218 | 2224 | 1.002 | 29 | 39 |
2 | Σ | 1254 | 1285 | 1.025 | 29 | 40 | ||
3 | Π | 576 | 589 | 1.022 | 29 | 41 | ||
H2S | Hydrogen sulfide | 1 | A1 | 2595 | 2615 | 1.008 | 30 | 42 |
2 | A1 | 1174 | 1183 | 1.007 | 30 | 43 | ||
3 | B2 | 2610 | 2626 | 1.006 | 30 | 44 | ||
SO2 | Sulfur dioxide | 1 | A1 | 1062 | 1151 | 1.084 | 31 | 45 |
2 | A1 | 479 | 518 | 1.082 | 31 | 46 | ||
3 | B2 | 1233 | 1362 | 1.104 | 31 | 47 | ||
FNO | Nitrosyl fluoride | 1 | A' | 1855 | 1844 | 0.994 | 32 | 48 |
2 | A' | 732 | 766 | 1.046 | 32 | 49 | ||
3 | A' | 477 | 520 | 1.090 | 32 | 50 | ||
AlH3 | aluminum trihydride | 1 | A1' | 1880 | 1900 | 1.011 | 33 | 51 |
2 | A2" | 695 | 698 | 1.004 | 33 | 52 | ||
3 | E' | 1893 | 1883 | 0.995 | 33 | 53 | ||
4 | E' | 770 | 783 | 1.018 | 33 | 54 | ||
C2H2 | Acetylene | 1 | Σg | 3441 | 3374 | 0.980 | 34 | 55 |
2 | Σg | 2005 | 1974 | 0.984 | 34 | 56 | ||
3 | Σu | 3342 | 3289 | 0.984 | 34 | 57 | ||
4 | Πg | 608 | 612 | 1.007 | 34 | 58 | ||
5 | Πu | 737 | 730 | 0.990 | 34 | 59 | ||
SiH3 | Silyl radical | 1 | A1 | 2124 | 2136 | 1.005 | 35 | 60 |
2 | A1 | 733 | 728 | 0.993 | 35 | 61 | ||
3 | E | 2172 | 2185 | 1.006 | 35 | 62 | ||
4 | E | 907 | 922 | 1.017 | 35 | 63 | ||
NH3 | Ammonia | 1 | A1 | 3362 | 3337 | 0.993 | 36 | 64 |
2 | A1 | 1019 | 950 | 0.933 | 36 | 65 | ||
3 | E | 3474 | 3444 | 0.991 | 36 | 66 | ||
4 | E | 1628 | 1627 | 0.999 | 36 | 67 | ||
C2N2 | Cyanogen | 1 | Σg | 2308 | 2330 | 1.010 | 37 | 68 |
2 | Σg | 862 | 846 | 0.981 | 37 | 69 | ||
3 | Σu | 2160 | 2158 | 0.999 | 37 | 70 | ||
4 | Πg | 532 | 503 | 0.946 | 37 | 71 | ||
5 | Πu | 243 | 234 | 0.964 | 37 | 72 | ||
PH3 | Phosphine | 1 | A1 | 2310 | 2323 | 1.006 | 38 | 73 |
2 | A1 | 995 | 992 | 0.997 | 38 | 74 | ||
3 | E | 2320 | 2328 | 1.003 | 38 | 75 | ||
4 | E | 1105 | 1118 | 1.012 | 38 | 76 | ||
H2CO | Formaldehyde | 1 | A1 | 2788 | 2782 | 0.998 | 39 | 77 |
2 | A1 | 1734 | 1746 | 1.007 | 39 | 78 | ||
3 | A1 | 1489 | 1500 | 1.007 | 39 | 79 | ||
4 | B1 | 1152 | 1167 | 1.013 | 39 | 80 | ||
5 | B2 | 2829 | 2843 | 1.005 | 39 | 81 | ||
6 | B2 | 1225 | 1249 | 1.020 | 39 | 82 | ||
H2O2 | Hydrogen peroxide | 1 | A | 3602 | 3599 | 0.999 | 40 | 83 |
2 | A | 1365 | 1402 | 1.027 | 40 | 84 | ||
3 | A | 860 | 877 | 1.020 | 40 | 85 | ||
4 | A | 354 | 371 | 1.049 | 40 | 86 | ||
5 | B | 3601 | 3608 | 1.002 | 40 | 87 | ||
6 | B | 1253 | 1266 | 1.010 | 40 | 88 | ||
H2CS | Thioformaldehyde | 1 | A1 | 2981 | 2971 | 0.997 | 41 | 89 |
2 | A1 | 1454 | 1456 | 1.001 | 41 | 90 | ||
3 | A1 | 1038 | 1059 | 1.021 | 41 | 91 | ||
4 | B1 | 989 | 990 | 1.001 | 41 | 92 | ||
5 | B2 | 3051 | 3025 | 0.991 | 41 | 93 | ||
6 | B2 | 979 | 991 | 1.012 | 41 | 94 | ||
H2S2 | Disulfane | 1 | A | 2534 | 2556 | 1.009 | 42 | 95 |
2 | A | 849 | 882 | 1.039 | 42 | 96 | ||
3 | A | 462 | 515 | 1.113 | 42 | 97 | ||
4 | A | 412 | 417 | 1.012 | 42 | 98 | ||
5 | B | 2536 | 2559 | 1.009 | 42 | 99 | ||
6 | B | 849 | 878 | 1.034 | 42 | 100 | ||
BF3 | Borane, trifluoro- | 1 | A1' | 851 | 888 | 1.044 | 43 | 101 |
2 | A2" | 658 | 691 | 1.050 | 43 | 102 | ||
3 | E' | 1384 | 1449 | 1.047 | 43 | 103 | ||
4 | E' | 457 | 480 | 1.051 | 43 | 104 | ||
AlF3 | Aluminum trifluoride | 1 | A1' | 654 | 690 | 1.056 | 44 | 105 |
2 | A2" | 280 | 297 | 1.061 | 44 | 106 | ||
3 | E' | 904 | 935 | 1.034 | 44 | 107 | ||
4 | E' | 234 | 263 | 1.125 | 44 | 108 | ||
ClF3 | Chlorine trifluoride | 1 | A1 | 651 | 752 | 1.155 | 45 | 109 |
2 | A1 | 472 | 529 | 1.120 | 45 | 110 | ||
3 | A1 | 241 | 328 | 1.359 | 45 | 111 | ||
4 | B1 | 303 | 328 | 1.081 | 45 | 112 | ||
5 | B2 | 655 | 702 | 1.072 | 45 | 113 | ||
6 | B2 | 347 | 442 | 1.273 | 45 | 114 | ||
CH4 | Methane | 1 | A1 | 2962 | 2917 | 0.985 | 46 | 115 |
2 | E | 1523 | 1534 | 1.007 | 46 | 116 | ||
3 | T2 | 3055 | 3019 | 0.988 | 46 | 117 | ||
4 | T2 | 1307 | 1306 | 0.999 | 46 | 118 | ||
SiH4 | Silane | 1 | A1 | 2176 | 2187 | 1.005 | 47 | 119 |
2 | E | 956 | 975 | 1.020 | 47 | 120 | ||
3 | T2 | 2188 | 2191 | 1.002 | 47 | 121 | ||
4 | T2 | 891 | 914 | 1.026 | 47 | 122 | ||
NH2OH | hydroxylamine | 1 | A' | 3657 | 3650 | 0.998 | 48 | 123 |
2 | A' | 3315 | 3294 | 0.994 | 48 | 124 | ||
3 | A' | 1608 | 1605 | 0.998 | 48 | 125 | ||
4 | A' | 1346 | 1353 | 1.006 | 48 | 126 | ||
5 | A' | 1117 | 1115 | 0.999 | 48 | 127 | ||
6 | A' | 833 | 895 | 1.074 | 48 | 128 | ||
7 | A" | 3390 | 3359 | 0.991 | 48 | 129 | ||
8 | A" | 1270 | 1295 | 1.019 | 48 | 130 | ||
9 | A" | 388 | 386 | 0.995 | 48 | 131 | ||
HCOOH | Formic acid | 1 | A' | 3560 | 3570 | 1.003 | 49 | 132 |
2 | A' | 2960 | 2943 | 0.994 | 49 | 133 | ||
3 | A' | 1729 | 1770 | 1.024 | 49 | 134 | ||
4 | A' | 1358 | 1387 | 1.022 | 49 | 135 | ||
5 | A' | 1250 | 1229 | 0.984 | 49 | 136 | ||
6 | A' | 1051 | 1105 | 1.052 | 49 | 137 | ||
7 | A' | 601 | 625 | 1.041 | 49 | 138 | ||
8 | A" | 1001 | 1033 | 1.032 | 49 | 139 | ||
9 | A" | 664 | 638 | 0.960 | 49 | 140 | ||
CH3F | Methyl fluoride | 1 | A1 | 2957 | 2930 | 0.991 | 50 | 141 |
2 | A1 | 1436 | 1464 | 1.019 | 50 | 142 | ||
3 | A1 | 975 | 1049 | 1.076 | 50 | 143 | ||
4 | E | 3033 | 3006 | 0.991 | 50 | 144 | ||
5 | E | 1454 | 1467 | 1.009 | 50 | 145 | ||
6 | E | 1151 | 1182 | 1.027 | 50 | 146 | ||
CH3Cl | Methyl chloride | 1 | A1 | 3001 | 2966 | 0.988 | 51 | 147 |
2 | A1 | 1333 | 1355 | 1.017 | 51 | 148 | ||
3 | A1 | 664 | 732 | 1.103 | 51 | 149 | ||
4 | E | 3092 | 3042 | 0.984 | 51 | 150 | ||
5 | E | 1445 | 1455 | 1.007 | 51 | 151 | ||
6 | E | 993 | 1015 | 1.022 | 51 | 152 | ||
SiH2Cl2 | dichlorosilane | 1 | A1 | 2200 | 2224 | 1.011 | 52 | 153 |
2 | A1 | 925 | 954 | 1.032 | 52 | 154 | ||
3 | A1 | 487 | 527 | 1.083 | 52 | 155 | ||
4 | A1 | 175 | 188 | 1.074 | 52 | 156 | ||
5 | A2 | 686 | 710 | 1.035 | 52 | 157 | ||
6 | B1 | 2220 | 2237 | 1.008 | 52 | 158 | ||
7 | B1 | 574 | 602 | 1.050 | 52 | 159 | ||
8 | B2 | 844 | 876 | 1.038 | 52 | 160 | ||
9 | B2 | 541 | 590 | 1.090 | 52 | 161 | ||
C2H4 | Ethylene | 1 | Ag | 3063 | 3026 | 0.988 | 53 | 162 |
2 | Ag | 1635 | 1623 | 0.993 | 53 | 163 | ||
3 | Ag | 1346 | 1342 | 0.997 | 53 | 164 | ||
4 | Au | 1032 | 1023 | 0.991 | 53 | 165 | ||
5 | B1u | 3051 | 2989 | 0.979 | 53 | 166 | ||
6 | B1u | 1445 | 1444 | 0.999 | 53 | 167 | ||
7 | B2g | 941 | 940 | 0.998 | 53 | 168 | ||
8 | B2u | 3143 | 3105 | 0.988 | 53 | 169 | ||
9 | B2u | 816 | 826 | 1.013 | 53 | 170 | ||
10 | B3g | 3114 | 3086 | 0.991 | 53 | 171 | ||
11 | B3g | 1214 | 1217 | 1.002 | 53 | 172 | ||
12 | B3u | 946 | 949 | 1.004 | 53 | 173 | ||
C4H2 | Diacetylene | 6 | Πg | 604 | 627 | 1.038 | 54 | 174 |
7 | Πg | 503 | 482 | 0.958 | 54 | 175 | ||
8 | Πu | 605 | 630 | 1.041 | 54 | 176 | ||
9 | Πu | 230 | 231 | 1.005 | 54 | 177 | ||
N2H4 | Hydrazine | 1 | A | 3432 | 3398 | 0.990 | 55 | 178 |
2 | A | 3341 | 3329 | 0.996 | 55 | 179 | ||
3 | A | 1636 | 1642 | 1.004 | 55 | 180 | ||
4 | A | 1284 | 1275 | 0.993 | 55 | 181 | ||
5 | A | 1060 | 1076 | 1.015 | 55 | 182 | ||
6 | A | 752 | 780 | 1.037 | 55 | 183 | ||
7 | A | 406 | 377 | 0.928 | 55 | 184 | ||
8 | B | 3439 | 3350 | 0.974 | 55 | 185 | ||
9 | B | 3328 | 3314 | 0.996 | 55 | 186 | ||
10 | B | 1624 | 1628 | 1.003 | 55 | 187 | ||
11 | B | 1255 | 1275 | 1.016 | 55 | 188 | ||
12 | B | 974 | 966 | 0.992 | 55 | 189 | ||
CHONH2 | formamide | 1 | A' | 3598 | 3564 | 0.990 | 56 | 190 |
2 | A' | 3464 | 3439 | 0.993 | 56 | 191 | ||
3 | A' | 2847 | 2854 | 1.002 | 56 | 192 | ||
4 | A' | 1707 | 1754 | 1.027 | 56 | 193 | ||
5 | A' | 1571 | 1577 | 1.004 | 56 | 194 | ||
6 | A' | 1372 | 1390 | 1.013 | 56 | 195 | ||
7 | A' | 1217 | 1258 | 1.034 | 56 | 196 | ||
8 | A' | 1014 | 1046 | 1.032 | 56 | 197 | ||
9 | A' | 549 | 581 | 1.058 | 56 | 198 | ||
10 | A" | 993 | 1021 | 1.029 | 56 | 199 | ||
11 | A" | 628 | 603 | 0.960 | 56 | 200 | ||
12 | A" | 232 | 289 | 1.242 | 56 | 201 | ||
CH3SH | Methanethiol | 1 | A' | 3061 | 3000 | 0.980 | 57 | 202 |
2 | A' | 2984 | 2931 | 0.982 | 57 | 203 | ||
3 | A' | 2582 | 2597 | 1.006 | 57 | 204 | ||
4 | A' | 1451 | 1475 | 1.016 | 57 | 205 | ||
5 | A' | 1315 | 1335 | 1.015 | 57 | 206 | ||
6 | A' | 1060 | 1074 | 1.013 | 57 | 207 | ||
7 | A' | 772 | 803 | 1.040 | 57 | 208 | ||
8 | A' | 653 | 708 | 1.085 | 57 | 209 | ||
9 | A" | 3061 | 3000 | 0.980 | 57 | 210 | ||
10 | A" | 1440 | 1430 | 0.993 | 57 | 211 | ||
11 | A" | 943 | 976 | 1.034 | 57 | 212 | ||
CH3NH2 | methyl amine | 1 | A' | 3389 | 3361 | 0.992 | 58 | 213 |
2 | A' | 2980 | 2961 | 0.993 | 58 | 214 | ||
3 | A' | 2884 | 2820 | 0.978 | 58 | 215 | ||
4 | A' | 1619 | 1623 | 1.002 | 58 | 216 | ||
5 | A' | 1461 | 1473 | 1.008 | 58 | 217 | ||
6 | A' | 1419 | 1430 | 1.008 | 58 | 218 | ||
7 | A' | 1135 | 1130 | 0.995 | 58 | 219 | ||
8 | A' | 1003 | 1044 | 1.041 | 58 | 220 | ||
9 | A' | 802 | 780 | 0.972 | 58 | 221 | ||
10 | A" | 3460 | 3427 | 0.990 | 58 | 222 | ||
11 | A" | 3013 | 2985 | 0.991 | 58 | 223 | ||
12 | A" | 1481 | 1485 | 1.003 | 58 | 224 | ||
13 | A" | 1310 | 1335 | 1.019 | 58 | 225 | ||
14 | A" | 949 | 58 | 226 | ||||
15 | A" | 285 | 268 | 0.939 | 58 | 227 | ||
C2H4S | Thiirane | 1 | A1 | 3047 | 3014 | 0.989 | 59 | 228 |
2 | A1 | 1456 | 1457 | 1.001 | 59 | 229 | ||
5 | A1 | 586 | 627 | 1.070 | 59 | 230 | ||
11 | B1 | 816 | 824 | 1.011 | 59 | 231 | ||
12 | B2 | 3048 | 3013 | 0.988 | 59 | 232 | ||
14 | B2 | 1038 | 1051 | 1.012 | 59 | 233 | ||
C2H6 | Ethane | 1 | A1g | 2954 | 2954 | 1.000 | 60 | 234 |
2 | A1g | 1381 | 1388 | 1.005 | 60 | 235 | ||
3 | A1g | 957 | 995 | 1.039 | 60 | 236 | ||
4 | A1u | 293 | 289 | 0.987 | 60 | 237 | ||
5 | A2u | 2956 | 2896 | 0.980 | 60 | 238 | ||
6 | A2u | 1378 | 1379 | 1.001 | 60 | 239 | ||
7 | Eg | 2992 | 2969 | 0.992 | 60 | 240 | ||
8 | Eg | 1467 | 1468 | 1.001 | 60 | 241 | ||
9 | Eg | 1190 | 1190 | 1.000 | 60 | 242 | ||
10 | Eu | 3017 | 2985 | 0.989 | 60 | 243 | ||
11 | Eu | 1470 | 1469 | 0.999 | 60 | 244 | ||
12 | Eu | 807 | 822 | 1.019 | 60 | 245 | ||
C3H5 | Allyl radical | 1 | A1 | 3158 | 3114 | 0.986 | 61 | 246 |
2 | A1 | 3069 | 3048 | 0.993 | 61 | 247 | ||
4 | A1 | 1483 | 1488 | 1.003 | 61 | 248 | ||
5 | A1 | 1239 | 1245 | 1.005 | 61 | 249 | ||
6 | A1 | 1012 | 1066 | 1.053 | 61 | 250 | ||
7 | A1 | 420 | 427 | 1.016 | 61 | 251 | ||
9 | A2 | 533 | 549 | 1.029 | 61 | 252 | ||
10 | B1 | 989 | 968 | 0.979 | 61 | 253 | ||
11 | B1 | 801 | 802 | 1.001 | 61 | 254 | ||
12 | B1 | 517 | 518 | 1.002 | 61 | 255 | ||
13 | B2 | 3155 | 3105 | 0.984 | 61 | 256 | ||
14 | B2 | 3063 | 3016 | 0.985 | 61 | 257 | ||
15 | B2 | 1482 | 1463 | 0.987 | 61 | 258 | ||
16 | B2 | 1397 | 1389 | 0.994 | 61 | 259 | ||
17 | B2 | 1197 | 1182 | 0.988 | 61 | 260 | ||
C3H6 | Cyclopropane | 1 | A1' | 3058 | 3038 | 0.994 | 62 | 261 |
2 | A1' | 1474 | 1479 | 1.004 | 62 | 262 | ||
3 | A1' | 1167 | 1188 | 1.018 | 62 | 263 | ||
4 | A1" | 1119 | 1126 | 1.006 | 62 | 264 | ||
5 | A2' | 1054 | 1070 | 1.015 | 62 | 265 | ||
6 | A2" | 3141 | 3103 | 0.988 | 62 | 266 | ||
7 | A2" | 841 | 854 | 1.015 | 62 | 267 | ||
8 | E' | 3052 | 3025 | 0.991 | 62 | 268 | ||
9 | E' | 1440 | 1438 | 0.999 | 62 | 269 | ||
10 | E' | 1014 | 1029 | 1.015 | 62 | 270 | ||
11 | E' | 838 | 866 | 1.034 | 62 | 271 | ||
12 | E" | 3120 | 3082 | 0.988 | 62 | 272 | ||
13 | E" | 1180 | 1188 | 1.007 | 62 | 273 | ||
14 | E" | 723 | 739 | 1.022 | 62 | 274 | ||
CH2CHCH3 | Propene | 1 | A' | 3129 | 3090 | 0.987 | 63 | 275 |
2 | A' | 3052 | 3013 | 0.987 | 63 | 276 | ||
3 | A' | 3043 | 2991 | 0.983 | 63 | 277 | ||
4 | A' | 3012 | 2954 | 0.981 | 63 | 278 | ||
5 | A' | 2940 | 2871 | 0.977 | 63 | 279 | ||
6 | A' | 1648 | 1650 | 1.001 | 63 | 280 | ||
7 | A' | 1459 | 1470 | 1.008 | 63 | 281 | ||
8 | A' | 1416 | 1420 | 1.003 | 63 | 282 | ||
9 | A' | 1373 | 1378 | 1.003 | 63 | 283 | ||
10 | A' | 1298 | 1297 | 1.000 | 63 | 284 | ||
11 | A' | 1159 | 1171 | 1.010 | 63 | 285 | ||
12 | A' | 928 | 963 | 1.038 | 63 | 286 | ||
13 | A' | 895 | 920 | 1.028 | 63 | 287 | ||
14 | A' | 416 | 428 | 1.028 | 63 | 288 | ||
15 | A" | 2974 | 2954 | 0.993 | 63 | 289 | ||
16 | A" | 1444 | 1443 | 1.000 | 63 | 290 | ||
17 | A" | 1043 | 1045 | 1.002 | 63 | 291 | ||
18 | A" | 997 | 991 | 0.994 | 63 | 292 | ||
19 | A" | 909 | 912 | 1.004 | 63 | 293 | ||
20 | A" | 575 | 578 | 1.005 | 63 | 294 | ||
21 | A" | 201 | 174 | 0.867 | 63 | 295 | ||
C3H4N2 | 1H-Imidazole | 1 | A' | 3535 | 3517 | 0.995 | 64 | 296 |
2 | A' | 3194 | 3143 | 0.984 | 64 | 297 | ||
3 | A' | 3169 | 3123 | 0.986 | 64 | 298 | ||
4 | A' | 3166 | 3110 | 0.982 | 64 | 299 | ||
5 | A' | 1494 | 1448 | 0.969 | 64 | 300 | ||
6 | A' | 1439 | 1404 | 0.976 | 64 | 301 | ||
7 | A' | 1366 | 1328 | 0.972 | 64 | 302 | ||
8 | A' | 1305 | 1265 | 0.969 | 64 | 303 | ||
9 | A' | 1243 | 1188 | 0.956 | 64 | 304 | ||
10 | A' | 1113 | 1098 | 0.987 | 64 | 305 | ||
11 | A' | 1104 | 1062 | 0.962 | 64 | 306 | ||
12 | A' | 1054 | 1013 | 0.961 | 64 | 307 | ||
13 | A' | 1036 | 988 | 0.954 | 64 | 308 | ||
14 | A' | 916 | 923 | 1.007 | 64 | 309 | ||
15 | A' | 877 | 898 | 1.024 | 64 | 310 | ||
16 | A" | 839 | 831 | 0.991 | 64 | 311 | ||
17 | A" | 776 | 758 | 0.977 | 64 | 312 | ||
18 | A" | 705 | 674 | 0.955 | 64 | 313 | ||
19 | A" | 661 | 663 | 1.003 | 64 | 314 | ||
20 | A" | 626 | 621 | 0.992 | 64 | 315 | ||
21 | A" | 518 | 539 | 1.040 | 64 | 316 | ||
C4H6 | Bicyclo[1.1.0]butane | 1 | A1 | 3159 | 3131 | 0.991 | 65 | 317 |
2 | A1 | 3077 | 3044 | 0.989 | 65 | 318 | ||
3 | A1 | 2972 | 2935 | 0.987 | 65 | 319 | ||
4 | A1 | 1487 | 1501 | 1.010 | 65 | 320 | ||
5 | A1 | 1247 | 1266 | 1.015 | 65 | 321 | ||
6 | A1 | 1075 | 1081 | 1.005 | 65 | 322 | ||
7 | A1 | 823 | 839 | 1.019 | 65 | 323 | ||
8 | A1 | 653 | 657 | 1.007 | 65 | 324 | ||
9 | A1 | 401 | 423 | 1.053 | 65 | 325 | ||
10 | A2 | 1146 | 1172 | 1.023 | 65 | 326 | ||
11 | A2 | 1048 | 1063 | 1.015 | 65 | 327 | ||
12 | A2 | 895 | 909 | 1.015 | 65 | 328 | ||
13 | A2 | 808 | 838 | 1.037 | 65 | 329 | ||
14 | B1 | 3147 | 3120 | 0.991 | 65 | 330 | ||
15 | B1 | 1127 | 1110 | 0.985 | 65 | 331 | ||
16 | B1 | 1102 | 1092 | 0.991 | 65 | 332 | ||
17 | B1 | 974 | 980 | 1.006 | 65 | 333 | ||
18 | B1 | 709 | 737 | 1.039 | 65 | 334 | ||
19 | B2 | 3080 | 3044 | 0.988 | 65 | 335 | ||
20 | B2 | 2975 | 2969 | 0.998 | 65 | 336 | ||
21 | B2 | 1454 | 1485 | 1.021 | 65 | 337 | ||
22 | B2 | 1263 | 1261 | 0.998 | 65 | 338 | ||
23 | B2 | 1072 | 1081 | 1.008 | 65 | 339 | ||
24 | B2 | 930 | 935 | 1.006 | 65 | 340 | ||
C3H6O | Oxetane | 1 | A1 | 3000 | 2959 | 0.986 | 66 | 341 |
2 | A1 | 2944 | 2930 | 0.995 | 66 | 342 | ||
3 | A1 | 1499 | 1473 | 0.982 | 66 | 343 | ||
4 | A1 | 1460 | 1461 | 1.001 | 66 | 344 | ||
5 | A1 | 1322 | 1342 | 1.015 | 66 | 345 | ||
6 | A1 | 992 | 1134 | 1.143 | 66 | 346 | ||
7 | A1 | 859 | 1018 | 1.185 | 66 | 347 | ||
8 | A1 | 777 | 908 | 1.168 | 66 | 348 | ||
9 | A2 | 2973 | 3000 | 1.009 | 66 | 349 | ||
10 | A2 | 1202 | 1283 | 1.067 | 66 | 350 | ||
11 | A2 | 1118 | 1185 | 1.060 | 66 | 351 | ||
12 | A2 | 817 | 986 | 1.207 | 66 | 352 | ||
13 | B1 | 3046 | 3007 | 0.987 | 66 | 353 | ||
14 | B1 | 2970 | 2940 | 0.990 | 66 | 354 | ||
15 | B1 | 1160 | 1225 | 1.056 | 66 | 355 | ||
16 | B1 | 1103 | 1142 | 1.036 | 66 | 356 | ||
17 | B1 | 750 | 836 | 1.115 | 66 | 357 | ||
18 | B1 | 26 | 90 | 3.501 | 66 | 358 | ||
19 | B2 | 2936 | 2966 | 1.010 | 66 | 359 | ||
20 | B2 | 1473 | 1508 | 1.024 | 66 | 360 | ||
21 | B2 | 1268 | 1458 | 1.150 | 66 | 361 | ||
22 | B2 | 1221 | 1363 | 1.116 | 66 | 362 | ||
23 | B2 | 952 | 1228 | 1.291 | 66 | 363 | ||
24 | B2 | 902 | 936 | 1.038 | 66 | 364 | ||
CH3OCH2CN | Methoxyacetonitrile | 1 | A | 3056 | 3018 | 0.988 | 67 | 365 |
2 | A | 3010 | 2985 | 0.992 | 67 | 366 | ||
3 | A | 2973 | 2958 | 0.995 | 67 | 367 | ||
4 | A | 2920 | 2945 | 1.009 | 67 | 368 | ||
5 | A | 2905 | 2922 | 1.006 | 67 | 369 | ||
6 | A | 2246 | 2245 | 0.999 | 67 | 370 | ||
7 | A | 1466 | 1472 | 1.004 | 67 | 371 | ||
8 | A | 1451 | 1452 | 1.001 | 67 | 372 | ||
9 | A | 1435 | 1439 | 1.003 | 67 | 373 | ||
10 | A | 1428 | 1431 | 1.002 | 67 | 374 | ||
11 | A | 1342 | 1368 | 1.019 | 67 | 375 | ||
12 | A | 1265 | 1287 | 1.017 | 67 | 376 | ||
13 | A | 1168 | 1199 | 1.027 | 67 | 377 | ||
14 | A | 1136 | 1161 | 1.022 | 67 | 378 | ||
15 | A | 1058 | 1127 | 1.065 | 67 | 379 | ||
16 | A | 992 | 1016 | 1.024 | 67 | 380 | ||
17 | A | 873 | 925 | 1.060 | 67 | 381 | ||
18 | A | 855 | 890 | 1.041 | 67 | 382 | ||
19 | A | 572 | 586 | 1.024 | 67 | 383 | ||
20 | A | 372 | 404 | 1.086 | 67 | 384 | ||
21 | A | 345 | 347 | 1.006 | 67 | 385 | ||
22 | A | 238 | 243 | 1.020 | 67 | 386 | ||
23 | A | 167 | 170 | 1.018 | 67 | 387 | ||
24 | A | 109 | 113 | 1.038 | 67 | 388 | ||
C3H8 | Propane | 1 | A1 | 3005 | 2977 | 0.991 | 68 | 389 |
2 | A1 | 2948 | 2962 | 1.005 | 68 | 390 | ||
3 | A1 | 2938 | 2887 | 0.983 | 68 | 391 | ||
4 | A1 | 1477 | 1476 | 0.999 | 68 | 392 | ||
5 | A1 | 1455 | 1462 | 1.005 | 68 | 393 | ||
6 | A1 | 1385 | 1392 | 1.005 | 68 | 394 | ||
7 | A1 | 1144 | 1158 | 1.012 | 68 | 395 | ||
8 | A1 | 837 | 869 | 1.038 | 68 | 396 | ||
9 | A1 | 359 | 369 | 1.029 | 68 | 397 | ||
10 | A2 | 2993 | 2967 | 0.991 | 68 | 398 | ||
11 | A2 | 1456 | 1451 | 0.997 | 68 | 399 | ||
12 | A2 | 1285 | 1278 | 0.995 | 68 | 400 | ||
13 | A2 | 891 | 940 | 1.056 | 68 | 401 | ||
14 | A2 | 213 | 216 | 1.016 | 68 | 402 | ||
15 | B1 | 3003 | 2973 | 0.990 | 68 | 403 | ||
16 | B1 | 2953 | 2968 | 1.005 | 68 | 404 | ||
17 | B1 | 1472 | 1472 | 1.000 | 68 | 405 | ||
18 | B1 | 1183 | 1192 | 1.008 | 68 | 406 | ||
19 | B1 | 733 | 748 | 1.020 | 68 | 407 | ||
20 | B1 | 258 | 268 | 1.038 | 68 | 408 | ||
21 | B2 | 3003 | 2968 | 0.988 | 68 | 409 | ||
22 | B2 | 2945 | 2887 | 0.980 | 68 | 410 | ||
23 | B2 | 1461 | 1464 | 1.002 | 68 | 411 | ||
24 | B2 | 1365 | 1378 | 1.009 | 68 | 412 | ||
25 | B2 | 1331 | 1338 | 1.005 | 68 | 413 | ||
26 | B2 | 1015 | 1054 | 1.038 | 68 | 414 | ||
27 | B2 | 908 | 922 | 1.015 | 68 | 415 | ||
C4H8 | cyclobutane | 1 | A1 | 2997 | 2951 | 0.984 | 69 | 416 |
2 | A1 | 2975 | 2862 | 0.962 | 69 | 417 | ||
3 | A1 | 1483 | 1468 | 0.990 | 69 | 418 | ||
4 | A1 | 1143 | 1153 | 1.008 | 69 | 419 | ||
5 | A1 | 971 | 1004 | 1.034 | 69 | 420 | ||
6 | A1 | 182 | 199 | 1.095 | 69 | 421 | ||
7 | A2 | 1225 | 1260 | 1.028 | 69 | 422 | ||
8 | A2 | 938 | 941 | 1.003 | 69 | 423 | ||
9 | B1 | 1221 | 1231 | 1.008 | 69 | 424 | ||
10 | B1 | 1133 | 1142 | 1.008 | 69 | 425 | ||
11 | B1 | 900 | 928 | 1.031 | 69 | 426 | ||
12 | B2 | 3030 | 2973 | 0.981 | 69 | 427 | ||
13 | B2 | 2969 | 2934 | 0.988 | 69 | 428 | ||
14 | B2 | 1458 | 1440 | 0.987 | 69 | 429 | ||
15 | B2 | 857 | 883 | 1.030 | 69 | 430 | ||
16 | B2 | 625 | 625 | 1.000 | 69 | 431 | ||
17 | E | 3012 | 2959 | 0.982 | 69 | 432 | ||
18 | E | 2970 | 2862 | 0.964 | 69 | 433 | ||
19 | E | 1449 | 1441 | 0.995 | 69 | 434 | ||
20 | E | 1246 | 1252 | 1.005 | 69 | 435 | ||
21 | E | 1211 | 1217 | 1.005 | 69 | 436 | ||
22 | E | 875 | 893 | 1.021 | 69 | 437 | ||
23 | E | 733 | 746 | 1.017 | 69 | 438 | ||
CH3CH2CH2CN | Butanenitrile | 1 | A' | 3020 | 2977 | 0.986 | 70 | 439 |
2 | A' | 2970 | 2895 | 0.975 | 70 | 440 | ||
3 | A' | 2955 | 2888 | 0.977 | 70 | 441 | ||
4 | A' | 2952 | 2883 | 0.977 | 70 | 442 | ||
5 | A' | 2251 | 2263 | 1.005 | 70 | 443 | ||
6 | A' | 1474 | 1472 | 0.998 | 70 | 444 | ||
7 | A' | 1460 | 1457 | 0.998 | 70 | 445 | ||
8 | A' | 1435 | 1438 | 1.002 | 70 | 446 | ||
9 | A' | 1384 | 1393 | 1.007 | 70 | 447 | ||
10 | A' | 1339 | 1346 | 1.005 | 70 | 448 | ||
11 | A' | 1274 | 1334 | 1.047 | 70 | 449 | ||
12 | A' | 1078 | 1100 | 1.020 | 70 | 450 | ||
13 | A' | 997 | 1053 | 1.056 | 70 | 451 | ||
14 | A' | 922 | 920 | 0.998 | 70 | 452 | ||
15 | A' | 850 | 842 | 0.991 | 70 | 453 | ||
16 | A' | 512 | 551 | 1.076 | 70 | 454 | ||
17 | A' | 339 | 358 | 1.056 | 70 | 455 | ||
18 | A' | 162 | 70 | 456 | ||||
19 | A" | 3016 | 2986 | 0.990 | 70 | 457 | ||
20 | A" | 2993 | 2964 | 0.990 | 70 | 458 | ||
21 | A" | 2974 | 2950 | 0.992 | 70 | 459 | ||
22 | A" | 1467 | 1469 | 1.001 | 70 | 460 | ||
23 | A" | 1295 | 1267 | 0.979 | 70 | 461 | ||
24 | A" | 1229 | 1234 | 1.004 | 70 | 462 | ||
25 | A" | 1102 | 1083 | 0.983 | 70 | 463 | ||
26 | A" | 856 | 871 | 1.017 | 70 | 464 | ||
27 | A" | 728 | 764 | 1.050 | 70 | 465 | ||
28 | A" | 371 | 370 | 0.998 | 70 | 466 | ||
29 | A" | 240 | 70 | 467 | ||||
30 | A" | 94 | 70 | 468 |
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350 | ![]() |
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300 | ![]() |
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250 | ![]() |
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200 | ![]() |
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150 | ![]() |
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100 | ![]() |
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50 | ![]() |
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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 |