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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 | ||
0.972 ± 0.020 | 40 | 482 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
H2 | Hydrogen diatomic | 1 | Σg | 4318 | 4161 | 0.964 | 1 | 1 |
N2 | Nitrogen diatomic | 1 | Σg | 2419 | 2330 | 0.963 | 2 | 2 |
CO | Carbon monoxide | 1 | Σ | 2195 | 2143 | 0.976 | 3 | 3 |
F2 | Fluorine diatomic | 1 | Σg | 1047 | 894 | 0.854 | 4 | 4 |
HCl | Hydrogen chloride | 1 | Σ | 2872 | 2886 | 1.005 | 5 | 5 |
Cl2 | Chlorine diatomic | 1 | Σg | 534 | 554 | 1.039 | 6 | 6 |
H2O | Water | 1 | A1 | 3798 | 3657 | 0.963 | 7 | 7 |
2 | A1 | 1634 | 1595 | 0.976 | 7 | 8 | ||
3 | B2 | 3912 | 3756 | 0.960 | 7 | 9 | ||
CO2 | Carbon dioxide | 1 | Σg | 1361 | 1333 | 0.979 | 8 | 10 |
2 | Σu | 2419 | 2349 | 0.971 | 8 | 11 | ||
3 | Πu | 656 | 667 | 1.016 | 8 | 12 | ||
H2S | Hydrogen sulfide | 1 | A1 | 2631 | 2615 | 0.994 | 9 | 13 |
2 | A1 | 1195 | 1183 | 0.990 | 9 | 14 | ||
3 | B2 | 2648 | 2626 | 0.992 | 9 | 15 | ||
SO2 | Sulfur dioxide | 1 | A1 | 1110 | 1151 | 1.037 | 10 | 16 |
2 | A1 | 488 | 518 | 1.061 | 10 | 17 | ||
3 | B2 | 1285 | 1362 | 1.060 | 10 | 18 | ||
C2H2 | Acetylene | 1 | Σg | 3466 | 3374 | 0.973 | 11 | 19 |
2 | Σg | 2029 | 1974 | 0.973 | 11 | 20 | ||
3 | Σu | 3347 | 3289 | 0.983 | 11 | 21 | ||
4 | Πg | 535 | 612 | 1.144 | 11 | 22 | ||
5 | Πu | 727 | 730 | 1.004 | 11 | 23 | ||
NH3 | Ammonia | 1 | A1 | 3461 | 3337 | 0.964 | 12 | 24 |
2 | A1 | 1047 | 950 | 0.907 | 12 | 25 | ||
3 | E | 3588 | 3444 | 0.960 | 12 | 26 | ||
4 | E | 1656 | 1627 | 0.982 | 12 | 27 | ||
H2CO | Formaldehyde | 1 | A1 | 2865 | 2782 | 0.971 | 13 | 28 |
2 | A1 | 1818 | 1746 | 0.960 | 13 | 29 | ||
3 | A1 | 1500 | 1500 | 1.000 | 13 | 30 | ||
4 | B1 | 1201 | 1167 | 0.972 | 13 | 31 | ||
5 | B2 | 2940 | 2843 | 0.967 | 13 | 32 | ||
6 | B2 | 1245 | 1249 | 1.003 | 13 | 33 | ||
CH4 | Methane | 1 | A1 | 3012 | 2917 | 0.969 | 14 | 34 |
2 | E | 1549 | 1534 | 0.990 | 14 | 35 | ||
3 | T2 | 3139 | 3019 | 0.962 | 14 | 36 | ||
4 | T2 | 1305 | 1306 | 1.000 | 14 | 37 | ||
HCOOH | Formic acid | 1 | A' | 3725 | 3570 | 0.958 | 15 | 38 |
2 | A' | 3038 | 2943 | 0.969 | 15 | 39 | ||
3 | A' | 1821 | 1770 | 0.972 | 15 | 40 | ||
4 | A' | 1389 | 1387 | 0.999 | 15 | 41 | ||
5 | A' | 1306 | 1229 | 0.941 | 15 | 42 | ||
6 | A' | 1136 | 1105 | 0.972 | 15 | 43 | ||
7 | A' | 627 | 625 | 0.997 | 15 | 44 | ||
8 | A" | 1055 | 1033 | 0.979 | 15 | 45 | ||
9 | A" | 683 | 638 | 0.935 | 15 | 46 | ||
CH3F | Methyl fluoride | 1 | A1 | 3018 | 2930 | 0.971 | 16 | 47 |
2 | A1 | 1465 | 1464 | 0.999 | 16 | 48 | ||
3 | A1 | 1052 | 1049 | 0.997 | 16 | 49 | ||
4 | E | 3113 | 3006 | 0.966 | 16 | 50 | ||
5 | E | 1470 | 1467 | 0.998 | 16 | 51 | ||
6 | E | 1175 | 1182 | 1.006 | 16 | 52 | ||
CH2F2 | Methane, difluoro- | 1 | A1 | 3041 | 2948 | 0.970 | 17 | 53 |
2 | A1 | 1495 | 1508 | 1.009 | 17 | 54 | ||
3 | A1 | 1106 | 1111 | 1.004 | 17 | 55 | ||
4 | A1 | 526 | 529 | 1.004 | 17 | 56 | ||
5 | A2 | 1258 | 1262 | 1.003 | 17 | 57 | ||
6 | B1 | 3117 | 3014 | 0.967 | 17 | 58 | ||
7 | B1 | 1162 | 1178 | 1.014 | 17 | 59 | ||
8 | B2 | 1437 | 1435 | 0.999 | 17 | 60 | ||
9 | B2 | 1073 | 1090 | 1.016 | 17 | 61 | ||
CF4 | Carbon tetrafluoride | 1 | A1 | 900 | 909 | 1.009 | 18 | 62 |
2 | E | 428 | 435 | 1.017 | 18 | 63 | ||
3 | T2 | 1249 | 1283 | 1.027 | 18 | 64 | ||
4 | T2 | 621 | 631 | 1.016 | 18 | 65 | ||
CH3Cl | Methyl chloride | 1 | A1 | 3057 | 2966 | 0.970 | 19 | 66 |
2 | A1 | 1349 | 1355 | 1.004 | 19 | 67 | ||
3 | A1 | 719 | 732 | 1.018 | 19 | 68 | ||
4 | E | 3173 | 3042 | 0.959 | 19 | 69 | ||
5 | E | 1452 | 1455 | 1.002 | 19 | 70 | ||
6 | E | 1009 | 1015 | 1.006 | 19 | 71 | ||
CF3Cl | Methane, chlorotrifluoro- | 1 | A1 | 1073 | 1105 | 1.030 | 20 | 72 |
2 | A1 | 773 | 781 | 1.011 | 20 | 73 | ||
3 | A1 | 458 | 476 | 1.039 | 20 | 74 | ||
4 | E | 1200 | 1212 | 1.010 | 20 | 75 | ||
5 | E | 554 | 563 | 1.017 | 20 | 76 | ||
6 | E | 339 | 350 | 1.031 | 20 | 77 | ||
CF2Cl2 | difluorodichloromethane | 1 | A1 | 1091 | 1101 | 1.009 | 21 | 78 |
2 | A1 | 659 | 667 | 1.013 | 21 | 79 | ||
3 | A1 | 442 | 458 | 1.036 | 21 | 80 | ||
4 | A1 | 253 | 262 | 1.035 | 21 | 81 | ||
5 | A2 | 315 | 322 | 1.024 | 21 | 82 | ||
6 | B1 | 864 | 902 | 1.044 | 21 | 83 | ||
7 | B1 | 424 | 437 | 1.030 | 21 | 84 | ||
8 | B2 | 1156 | 1159 | 1.003 | 21 | 85 | ||
9 | B2 | 426 | 446 | 1.047 | 21 | 86 | ||
CFCl3 | Trichloromonofluoromethane | 1 | A1 | 1088 | 1085 | 0.997 | 22 | 87 |
2 | A1 | 519 | 535 | 1.031 | 22 | 88 | ||
3 | A1 | 340 | 350 | 1.031 | 22 | 89 | ||
4 | E | 802 | 847 | 1.056 | 22 | 90 | ||
5 | E | 389 | 394 | 1.012 | 22 | 91 | ||
6 | E | 237 | 241 | 1.015 | 22 | 92 | ||
CCl4 | Carbon tetrachloride | 1 | A1 | 446 | 459 | 1.030 | 23 | 93 |
2 | E | 212 | 217 | 1.023 | 23 | 94 | ||
3 | T2 | 743 | 776 | 1.045 | 23 | 95 | ||
4 | T2 | 307 | 314 | 1.022 | 23 | 96 | ||
C2H4 | Ethylene | 1 | Ag | 3121 | 3026 | 0.970 | 24 | 97 |
2 | Ag | 1679 | 1623 | 0.966 | 24 | 98 | ||
3 | Ag | 1352 | 1342 | 0.993 | 24 | 99 | ||
4 | Au | 1037 | 1023 | 0.987 | 24 | 100 | ||
5 | B1u | 3096 | 2989 | 0.965 | 24 | 101 | ||
6 | B1u | 1417 | 1444 | 1.019 | 24 | 102 | ||
7 | B2g | 1007 | 940 | 0.933 | 24 | 103 | ||
8 | B2u | 3223 | 3105 | 0.963 | 24 | 104 | ||
9 | B2u | 828 | 826 | 0.998 | 24 | 105 | ||
10 | B3g | 3198 | 3086 | 0.965 | 24 | 106 | ||
11 | B3g | 1223 | 1217 | 0.995 | 24 | 107 | ||
12 | B3u | 985 | 949 | 0.964 | 24 | 108 | ||
CH3OH | Methyl alcohol | 1 | A' | 3835 | 3681 | 0.960 | 25 | 109 |
2 | A' | 3106 | 3000 | 0.966 | 25 | 110 | ||
3 | A' | 2981 | 2844 | 0.954 | 25 | 111 | ||
4 | A' | 1487 | 1477 | 0.994 | 25 | 112 | ||
5 | A' | 1466 | 1455 | 0.992 | 25 | 113 | ||
6 | A' | 1361 | 1345 | 0.988 | 25 | 114 | ||
7 | A' | 1075 | 1060 | 0.986 | 25 | 115 | ||
8 | A' | 1049 | 1033 | 0.984 | 25 | 116 | ||
9 | A" | 3038 | 2960 | 0.974 | 25 | 117 | ||
10 | A" | 1476 | 1477 | 1.001 | 25 | 118 | ||
11 | A" | 1157 | 1165 | 1.007 | 25 | 119 | ||
12 | A" | 314 | 200 | 0.637 | 25 | 120 | ||
CH2CCH2 | allene | 1 | A1 | 3119 | 3015 | 0.967 | 26 | 121 |
2 | A1 | 1469 | 1443 | 0.982 | 26 | 122 | ||
3 | A1 | 1101 | 1073 | 0.975 | 26 | 123 | ||
4 | B1 | 872 | 865 | 0.992 | 26 | 124 | ||
5 | B2 | 3119 | 3007 | 0.964 | 26 | 125 | ||
6 | B2 | 2044 | 1957 | 0.958 | 26 | 126 | ||
7 | B2 | 1402 | 1398 | 0.997 | 26 | 127 | ||
8 | E | 3210 | 3086 | 0.961 | 26 | 128 | ||
9 | E | 1011 | 999 | 0.988 | 26 | 129 | ||
10 | E | 939 | 841 | 0.896 | 26 | 130 | ||
11 | E | 358 | 355 | 0.992 | 26 | 131 | ||
CH3NH2 | methyl amine | 1 | A' | 3497 | 3361 | 0.961 | 27 | 132 |
2 | A' | 3053 | 2961 | 0.970 | 27 | 133 | ||
3 | A' | 2961 | 2820 | 0.952 | 27 | 134 | ||
4 | A' | 1652 | 1623 | 0.982 | 27 | 135 | ||
5 | A' | 1476 | 1473 | 0.998 | 27 | 136 | ||
6 | A' | 1446 | 1430 | 0.989 | 27 | 137 | ||
7 | A' | 1155 | 1130 | 0.978 | 27 | 138 | ||
8 | A' | 1066 | 1044 | 0.979 | 27 | 139 | ||
9 | A' | 830 | 780 | 0.940 | 27 | 140 | ||
10 | A" | 3577 | 3427 | 0.958 | 27 | 141 | ||
11 | A" | 3091 | 2985 | 0.966 | 27 | 142 | ||
12 | A" | 1496 | 1485 | 0.993 | 27 | 143 | ||
13 | A" | 1331 | 1335 | 1.003 | 27 | 144 | ||
14 | A" | 964 | 27 | 145 | ||||
15 | A" | 300 | 268 | 0.893 | 27 | 146 | ||
CH3CHO | Acetaldehyde | 1 | A' | 3140 | 3014 | 0.960 | 28 | 147 |
2 | A' | 3015 | 2923 | 0.969 | 28 | 148 | ||
3 | A' | 2855 | 2716 | 0.951 | 28 | 149 | ||
4 | A' | 1816 | 1743 | 0.960 | 28 | 150 | ||
5 | A' | 1434 | 1433 | 0.999 | 28 | 151 | ||
6 | A' | 1403 | 1395 | 0.994 | 28 | 152 | ||
7 | A' | 1362 | 1352 | 0.993 | 28 | 153 | ||
8 | A' | 1115 | 1114 | 0.999 | 28 | 154 | ||
9 | A' | 889 | 867 | 0.975 | 28 | 155 | ||
10 | A' | 509 | 509 | 1.001 | 28 | 156 | ||
11 | A" | 3082 | 2964 | 0.962 | 28 | 157 | ||
12 | A" | 1441 | 1431 | 0.993 | 28 | 158 | ||
13 | A" | 1119 | 1102 | 0.985 | 28 | 159 | ||
14 | A" | 765 | 764 | 0.999 | 28 | 160 | ||
15 | A" | 145 | 150 | 1.033 | 28 | 161 | ||
C2H6 | Ethane | 1 | A1g | 3015 | 2954 | 0.980 | 29 | 162 |
2 | A1g | 1402 | 1388 | 0.990 | 29 | 163 | ||
3 | A1g | 1014 | 995 | 0.981 | 29 | 164 | ||
4 | A1u | 268 | 289 | 1.080 | 29 | 165 | ||
5 | A2u | 3014 | 2896 | 0.961 | 29 | 166 | ||
6 | A2u | 1387 | 1379 | 0.994 | 29 | 167 | ||
7 | Eg | 3073 | 2969 | 0.966 | 29 | 168 | ||
8 | Eg | 1469 | 1468 | 0.999 | 29 | 169 | ||
9 | Eg | 1181 | 1190 | 1.007 | 29 | 170 | ||
10 | Eu | 3098 | 2985 | 0.963 | 29 | 171 | ||
11 | Eu | 1478 | 1469 | 0.994 | 29 | 172 | ||
12 | Eu | 805 | 822 | 1.021 | 29 | 173 | ||
C3H6 | Cyclopropane | 1 | A1' | 3119 | 3038 | 0.974 | 30 | 174 |
2 | A1' | 1494 | 1479 | 0.990 | 30 | 175 | ||
3 | A1' | 1212 | 1188 | 0.980 | 30 | 176 | ||
4 | A1" | 1113 | 1126 | 1.012 | 30 | 177 | ||
5 | A2' | 1057 | 1070 | 1.013 | 30 | 178 | ||
6 | A2" | 3220 | 3103 | 0.964 | 30 | 179 | ||
7 | A2" | 837 | 854 | 1.021 | 30 | 180 | ||
8 | E' | 3107 | 3025 | 0.974 | 30 | 181 | ||
9 | E' | 1424 | 1438 | 1.010 | 30 | 182 | ||
10 | E' | 1012 | 1029 | 1.016 | 30 | 183 | ||
11 | E' | 877 | 866 | 0.988 | 30 | 184 | ||
12 | E" | 3197 | 3082 | 0.964 | 30 | 185 | ||
13 | E" | 1181 | 1188 | 1.006 | 30 | 186 | ||
14 | E" | 715 | 739 | 1.034 | 30 | 187 | ||
CH3CH2OH | Ethanol | 1 | A' | 3833 | 3653 | 0.953 | 31 | 188 |
2 | A' | 3107 | 2984 | 0.961 | 31 | 189 | ||
3 | A' | 3026 | 2939 | 0.971 | 31 | 190 | ||
4 | A' | 2969 | 2900 | 0.977 | 31 | 191 | ||
5 | A' | 1496 | 1490 | 0.996 | 31 | 192 | ||
6 | A' | 1469 | 1464 | 0.996 | 31 | 193 | ||
7 | A' | 1440 | 1412 | 0.980 | 31 | 194 | ||
8 | A' | 1387 | 1371 | 0.989 | 31 | 195 | ||
9 | A' | 1261 | 1256 | 0.996 | 31 | 196 | ||
10 | A' | 1100 | 1091 | 0.991 | 31 | 197 | ||
11 | A' | 1037 | 1028 | 0.991 | 31 | 198 | ||
12 | A' | 900 | 888 | 0.986 | 31 | 199 | ||
13 | A' | 419 | 417 | 0.994 | 31 | 200 | ||
14 | A" | 3108 | 2991 | 0.962 | 31 | 201 | ||
15 | A" | 3002 | 2910 | 0.969 | 31 | 202 | ||
16 | A" | 1454 | 1446 | 0.994 | 31 | 203 | ||
17 | A" | 1284 | 1275 | 0.993 | 31 | 204 | ||
18 | A" | 1156 | 1161 | 1.004 | 31 | 205 | ||
19 | A" | 801 | 812 | 1.014 | 31 | 206 | ||
20 | A" | 299 | 251 | 0.841 | 31 | 207 | ||
21 | A" | 229 | 200 | 0.872 | 31 | 208 | ||
CH3OCH3 | Dimethyl ether | 1 | A1 | 3108 | 2996 | 0.964 | 32 | 209 |
2 | A1 | 2966 | 2817 | 0.950 | 32 | 210 | ||
3 | A1 | 1495 | 1464 | 0.979 | 32 | 211 | ||
4 | A1 | 1473 | 1452 | 0.986 | 32 | 212 | ||
5 | A1 | 1253 | 1244 | 0.993 | 32 | 213 | ||
6 | A1 | 948 | 928 | 0.979 | 32 | 214 | ||
7 | A1 | 412 | 418 | 1.014 | 32 | 215 | ||
8 | A2 | 3009 | 2952 | 0.981 | 32 | 216 | ||
9 | A2 | 1458 | 1464 | 1.004 | 32 | 217 | ||
10 | A2 | 1148 | 1150 | 1.002 | 32 | 218 | ||
11 | A2 | 229 | 203 | 0.887 | 32 | 219 | ||
12 | B1 | 3005 | 2925 | 0.973 | 32 | 220 | ||
13 | B1 | 1466 | 1464 | 0.999 | 32 | 221 | ||
14 | B1 | 1178 | 1179 | 1.001 | 32 | 222 | ||
15 | B1 | 246 | 242 | 0.985 | 32 | 223 | ||
16 | B2 | 3107 | 2996 | 0.964 | 32 | 224 | ||
17 | B2 | 2953 | 2817 | 0.954 | 32 | 225 | ||
18 | B2 | 1476 | 1464 | 0.992 | 32 | 226 | ||
19 | B2 | 1443 | 1452 | 1.006 | 32 | 227 | ||
20 | B2 | 1197 | 1227 | 1.025 | 32 | 228 | ||
21 | B2 | 1113 | 1102 | 0.990 | 32 | 229 | ||
CH3SCH3 | Dimethyl sulfide | 1 | A1 | 3128 | 2997 | 0.958 | 33 | 230 |
2 | A1 | 3018 | 2925 | 0.969 | 33 | 231 | ||
3 | A1 | 1461 | 1447 | 0.991 | 33 | 232 | ||
4 | A1 | 1344 | 1337 | 0.995 | 33 | 233 | ||
5 | A1 | 1036 | 1030 | 0.994 | 33 | 234 | ||
6 | A1 | 689 | 695 | 1.009 | 33 | 235 | ||
7 | A1 | 258 | 280 | 1.084 | 33 | 236 | ||
8 | A2 | 3106 | 2970 | 0.956 | 33 | 237 | ||
9 | A2 | 1439 | 1427 | 0.992 | 33 | 238 | ||
10 | A2 | 935 | 946 | 1.011 | 33 | 239 | ||
11 | A2 | 195 | 175 | 0.897 | 33 | 240 | ||
12 | B1 | 3098 | 2970 | 0.959 | 33 | 241 | ||
13 | B1 | 1447 | 1439 | 0.994 | 33 | 242 | ||
14 | B1 | 968 | 973 | 1.005 | 33 | 243 | ||
15 | B1 | 182 | 183 | 1.003 | 33 | 244 | ||
16 | B2 | 3129 | 2999 | 0.958 | 33 | 245 | ||
17 | B2 | 3020 | 2919 | 0.966 | 33 | 246 | ||
18 | B2 | 1455 | 1442 | 0.991 | 33 | 247 | ||
19 | B2 | 1320 | 1315 | 0.996 | 33 | 248 | ||
20 | B2 | 898 | 903 | 1.005 | 33 | 249 | ||
21 | B2 | 739 | 742 | 1.004 | 33 | 250 | ||
CH3COCH3 | Acetone | 1 | A1 | 3147 | 3019 | 0.959 | 34 | 251 |
2 | A1 | 3028 | 2937 | 0.970 | 34 | 252 | ||
3 | A1 | 1793 | 1731 | 0.965 | 34 | 253 | ||
4 | A1 | 1443 | 1435 | 0.994 | 34 | 254 | ||
5 | A1 | 1369 | 1364 | 0.996 | 34 | 255 | ||
6 | A1 | 1069 | 1066 | 0.998 | 34 | 256 | ||
7 | A1 | 794 | 777 | 0.979 | 34 | 257 | ||
8 | A1 | 378 | 385 | 1.019 | 34 | 258 | ||
9 | A2 | 3086 | 2963 | 0.960 | 34 | 259 | ||
10 | A2 | 1443 | 1426 | 0.988 | 34 | 260 | ||
11 | A2 | 875 | 877 | 1.002 | 34 | 261 | ||
12 | A2 | 28 | 77 | 2.757 | 34 | 262 | ||
13 | B1 | 3094 | 2972 | 0.961 | 34 | 263 | ||
14 | B1 | 1465 | 1454 | 0.992 | 34 | 264 | ||
15 | B1 | 1099 | 1091 | 0.992 | 34 | 265 | ||
16 | B1 | 486 | 484 | 0.995 | 34 | 266 | ||
17 | B1 | 132 | 125 | 0.945 | 34 | 267 | ||
18 | B2 | 3145 | 3019 | 0.960 | 34 | 268 | ||
19 | B2 | 3020 | 2937 | 0.972 | 34 | 269 | ||
20 | B2 | 1434 | 1410 | 0.983 | 34 | 270 | ||
21 | B2 | 1380 | 1364 | 0.988 | 34 | 271 | ||
22 | B2 | 1233 | 1216 | 0.986 | 34 | 272 | ||
23 | B2 | 885 | 891 | 1.007 | 34 | 273 | ||
24 | B2 | 532 | 530 | 0.996 | 34 | 274 | ||
C3H8 | Propane | 1 | A1 | 3091 | 2977 | 0.963 | 35 | 275 |
2 | A1 | 3012 | 2962 | 0.983 | 35 | 276 | ||
3 | A1 | 3006 | 2887 | 0.960 | 35 | 277 | ||
4 | A1 | 1488 | 1476 | 0.992 | 35 | 278 | ||
5 | A1 | 1462 | 1462 | 1.000 | 35 | 279 | ||
6 | A1 | 1407 | 1392 | 0.989 | 35 | 280 | ||
7 | A1 | 1162 | 1158 | 0.996 | 35 | 281 | ||
8 | A1 | 882 | 869 | 0.986 | 35 | 282 | ||
9 | A1 | 364 | 369 | 1.015 | 35 | 283 | ||
10 | A2 | 3074 | 2967 | 0.965 | 35 | 284 | ||
11 | A2 | 1465 | 1451 | 0.990 | 35 | 285 | ||
12 | A2 | 1298 | 1278 | 0.985 | 35 | 286 | ||
13 | A2 | 889 | 940 | 1.057 | 35 | 287 | ||
14 | A2 | 212 | 216 | 1.017 | 35 | 288 | ||
15 | B1 | 3084 | 2973 | 0.964 | 35 | 289 | ||
16 | B1 | 3034 | 2968 | 0.978 | 35 | 290 | ||
17 | B1 | 1481 | 1472 | 0.994 | 35 | 291 | ||
18 | B1 | 1187 | 1192 | 1.004 | 35 | 292 | ||
19 | B1 | 734 | 748 | 1.019 | 35 | 293 | ||
20 | B1 | 257 | 268 | 1.043 | 35 | 294 | ||
21 | B2 | 3088 | 2968 | 0.961 | 35 | 295 | ||
22 | B2 | 3008 | 2887 | 0.960 | 35 | 296 | ||
23 | B2 | 1473 | 1464 | 0.994 | 35 | 297 | ||
24 | B2 | 1395 | 1378 | 0.988 | 35 | 298 | ||
25 | B2 | 1343 | 1338 | 0.997 | 35 | 299 | ||
26 | B2 | 1069 | 1054 | 0.986 | 35 | 300 | ||
27 | B2 | 920 | 922 | 1.002 | 35 | 301 | ||
C5H5N | Pyridine | 1 | A1 | 3188 | 3094 | 0.971 | 36 | 302 |
2 | A1 | 3161 | 3073 | 0.972 | 36 | 303 | ||
3 | A1 | 3137 | 3030 | 0.966 | 36 | 304 | ||
4 | A1 | 1628 | 1584 | 0.973 | 36 | 305 | ||
5 | A1 | 1506 | 1483 | 0.985 | 36 | 306 | ||
6 | A1 | 1236 | 1218 | 0.985 | 36 | 307 | ||
7 | A1 | 1089 | 1072 | 0.985 | 36 | 308 | ||
8 | A1 | 1042 | 1032 | 0.990 | 36 | 309 | ||
9 | A1 | 1004 | 991 | 0.987 | 36 | 310 | ||
10 | A1 | 607 | 601 | 0.990 | 36 | 311 | ||
11 | A2 | 1099 | 980 | 0.892 | 36 | 312 | ||
12 | A2 | 932 | 880 | 0.944 | 36 | 313 | ||
13 | A2 | 398 | 373 | 0.937 | 36 | 314 | ||
14 | B1 | 1153 | 1007 | 0.873 | 36 | 315 | ||
15 | B1 | 997 | 937 | 0.940 | 36 | 316 | ||
16 | B1 | 772 | 744 | 0.964 | 36 | 317 | ||
17 | B1 | 733 | 700 | 0.955 | 36 | 318 | ||
18 | B1 | 425 | 403 | 0.949 | 36 | 319 | ||
19 | B2 | 3181 | 3087 | 0.970 | 36 | 320 | ||
20 | B2 | 3131 | 3042 | 0.972 | 36 | 321 | ||
21 | B2 | 1629 | 1581 | 0.970 | 36 | 322 | ||
22 | B2 | 1465 | 1442 | 0.984 | 36 | 323 | ||
23 | B2 | 1375 | 1362 | 0.991 | 36 | 324 | ||
24 | B2 | 1317 | 1227 | 0.932 | 36 | 325 | ||
25 | B2 | 1160 | 1143 | 0.986 | 36 | 326 | ||
26 | B2 | 1075 | 1079 | 1.004 | 36 | 327 | ||
27 | B2 | 662 | 652 | 0.984 | 36 | 328 | ||
N(CH3)3 | Trimethylamine | 1 | A1 | 3054 | 2953 | 0.967 | 37 | 329 |
2 | A1 | 2910 | 2775 | 0.954 | 37 | 330 | ||
3 | A1 | 1481 | 1459 | 0.985 | 37 | 331 | ||
4 | A1 | 1470 | 1444 | 0.982 | 37 | 332 | ||
5 | A1 | 1194 | 1186 | 0.993 | 37 | 333 | ||
6 | A1 | 841 | 828 | 0.985 | 37 | 334 | ||
7 | A1 | 365 | 367 | 1.004 | 37 | 335 | ||
8 | A2 | 3094 | 2977 | 0.962 | 37 | 336 | ||
9 | A2 | 1464 | 1453 | 0.992 | 37 | 337 | ||
10 | A2 | 1052 | 1046 | 0.995 | 37 | 338 | ||
11 | A2 | 254 | 255 | 1.001 | 37 | 339 | ||
12 | E | 3098 | 2981 | 0.962 | 37 | 340 | ||
13 | E | 3049 | 2953 | 0.968 | 37 | 341 | ||
14 | E | 2894 | 2776 | 0.959 | 37 | 342 | ||
15 | E | 1491 | 1471 | 0.987 | 37 | 343 | ||
16 | E | 1460 | 1444 | 0.989 | 37 | 344 | ||
17 | E | 1427 | 1409 | 0.988 | 37 | 345 | ||
18 | E | 1301 | 1275 | 0.980 | 37 | 346 | ||
19 | E | 1104 | 1103 | 0.999 | 37 | 347 | ||
20 | E | 1057 | 1043 | 0.987 | 37 | 348 | ||
21 | E | 418 | 424 | 1.014 | 37 | 349 | ||
22 | E | 274 | 281 | 1.025 | 37 | 350 | ||
CH3CH2CH2CH3 | Butane | 1 | Ag | 3088 | 2965 | 0.960 | 38 | 351 |
2 | Ag | 3014 | 2872 | 0.953 | 38 | 352 | ||
3 | Ag | 2994 | 2853 | 0.953 | 38 | 353 | ||
4 | Ag | 1483 | 1460 | 0.984 | 38 | 354 | ||
5 | Ag | 1464 | 1442 | 0.985 | 38 | 355 | ||
6 | Ag | 1401 | 1382 | 0.987 | 38 | 356 | ||
7 | Ag | 1382 | 1361 | 0.985 | 38 | 357 | ||
8 | Ag | 1160 | 1151 | 0.992 | 38 | 358 | ||
9 | Ag | 1075 | 1059 | 0.985 | 38 | 359 | ||
10 | Ag | 843 | 837 | 0.993 | 38 | 360 | ||
11 | Ag | 426 | 425 | 0.997 | 38 | 361 | ||
12 | Au | 3084 | 2968 | 0.963 | 38 | 362 | ||
13 | Au | 3041 | 2930 | 0.963 | 38 | 363 | ||
14 | Au | 1473 | 1461 | 0.992 | 38 | 364 | ||
15 | Au | 1272 | 1257 | 0.989 | 38 | 365 | ||
16 | Au | 946 | 948 | 1.002 | 38 | 366 | ||
17 | Au | 722 | 731 | 1.013 | 38 | 367 | ||
18 | Au | 206 | 194 | 0.942 | 38 | 368 | ||
19 | Au | 118 | 102 | 0.863 | 38 | 369 | ||
20 | Bg | 3080 | 2965 | 0.963 | 38 | 370 | ||
21 | Bg | 3019 | 2912 | 0.965 | 38 | 371 | ||
22 | Bg | 1471 | 1460 | 0.992 | 38 | 372 | ||
23 | Bg | 1319 | 1300 | 0.986 | 38 | 373 | ||
24 | Bg | 1186 | 1180 | 0.995 | 38 | 374 | ||
25 | Bg | 793 | 803 | 1.012 | 38 | 375 | ||
26 | Bg | 245 | 225 | 0.919 | 38 | 376 | ||
27 | Bu | 3089 | 2968 | 0.961 | 38 | 377 | ||
28 | Bu | 3013 | 2870 | 0.953 | 38 | 378 | ||
29 | Bu | 3000 | 2853 | 0.951 | 38 | 379 | ||
30 | Bu | 1484 | 1461 | 0.985 | 38 | 380 | ||
31 | Bu | 1464 | 1461 | 0.998 | 38 | 381 | ||
32 | Bu | 1401 | 1379 | 0.984 | 38 | 382 | ||
33 | Bu | 1299 | 1290 | 0.993 | 38 | 383 | ||
34 | Bu | 1026 | 1009 | 0.983 | 38 | 384 | ||
35 | Bu | 969 | 964 | 0.995 | 38 | 385 | ||
36 | Bu | 257 | 271 | 1.054 | 38 | 386 | ||
C5H12 | Pentane | 1 | A1 | 3088 | 2973 | 0.963 | 39 | 387 |
2 | A1 | 3014 | 2892 | 0.960 | 39 | 388 | ||
3 | A1 | 3005 | 2866 | 0.954 | 39 | 389 | ||
4 | A1 | 2986 | 2866 | 0.960 | 39 | 390 | ||
5 | A1 | 1488 | 1480 | 0.995 | 39 | 391 | ||
6 | A1 | 1473 | 1463 | 0.993 | 39 | 392 | ||
7 | A1 | 1465 | 1450 | 0.990 | 39 | 393 | ||
8 | A1 | 1402 | 1379 | 0.983 | 39 | 394 | ||
9 | A1 | 1353 | 1346 | 0.994 | 39 | 395 | ||
10 | A1 | 1157 | 1144 | 0.989 | 39 | 396 | ||
11 | A1 | 1057 | 1036 | 0.980 | 39 | 397 | ||
12 | A1 | 873 | 867 | 0.993 | 39 | 398 | ||
13 | A1 | 400 | 401 | 1.003 | 39 | 399 | ||
14 | A1 | 178 | 179 | 1.008 | 39 | 400 | ||
15 | A2 | 3082 | 2967 | 0.963 | 39 | 401 | ||
16 | A2 | 3030 | 2908 | 0.960 | 39 | 402 | ||
17 | A2 | 1474 | 1462 | 0.992 | 39 | 403 | ||
18 | A2 | 1322 | 1346 | 1.018 | 39 | 404 | ||
19 | A2 | 1251 | 1269 | 1.015 | 39 | 405 | ||
20 | A2 | 984 | 993 | 1.010 | 39 | 406 | ||
21 | A2 | 750 | 766 | 1.021 | 39 | 407 | ||
22 | A2 | 237 | 210 | 0.887 | 39 | 408 | ||
23 | A2 | 103 | 131 | 1.267 | 39 | 409 | ||
24 | B1 | 3083 | 2965 | 0.962 | 39 | 410 | ||
25 | B1 | 3046 | 2930 | 0.962 | 39 | 411 | ||
26 | B1 | 3012 | 2930 | 0.973 | 39 | 412 | ||
27 | B1 | 1472 | 1469 | 0.998 | 39 | 413 | ||
28 | B1 | 1314 | 1303 | 0.992 | 39 | 414 | ||
29 | B1 | 1188 | 1170 | 0.985 | 39 | 415 | ||
30 | B1 | 851 | 858 | 1.008 | 39 | 416 | ||
31 | B1 | 721 | 727 | 1.009 | 39 | 417 | ||
32 | B1 | 225 | 215 | 0.956 | 39 | 418 | ||
33 | B1 | 109 | 88 | 0.805 | 39 | 419 | ||
34 | B2 | 3087 | 2965 | 0.960 | 39 | 420 | ||
35 | B2 | 3013 | 2879 | 0.956 | 39 | 421 | ||
36 | B2 | 2998 | 2866 | 0.956 | 39 | 422 | ||
37 | B2 | 1483 | 1476 | 0.996 | 39 | 423 | ||
38 | B2 | 1465 | 1456 | 0.994 | 39 | 424 | ||
39 | B2 | 1400 | 1389 | 0.992 | 39 | 425 | ||
40 | B2 | 1396 | 1379 | 0.988 | 39 | 426 | ||
41 | B2 | 1272 | 1269 | 0.998 | 39 | 427 | ||
42 | B2 | 1083 | 1073 | 0.990 | 39 | 428 | ||
43 | B2 | 1037 | 1024 | 0.988 | 39 | 429 | ||
44 | B2 | 931 | 910 | 0.977 | 39 | 430 | ||
45 | B2 | 397 | 406 | 1.022 | 39 | 431 | ||
C6H14 | Hexane | 1 | Ag | 3087 | 2966 | 0.961 | 40 | 432 |
2 | Ag | 3013 | 2877 | 0.955 | 40 | 433 | ||
3 | Ag | 3001 | 2863 | 0.954 | 40 | 434 | ||
4 | Ag | 2985 | 2852 | 0.955 | 40 | 435 | ||
5 | Ag | 1485 | 1460 | 0.983 | 40 | 436 | ||
6 | Ag | 1469 | 1460 | 0.994 | 40 | 437 | ||
7 | Ag | 1467 | 1440 | 0.982 | 40 | 438 | ||
8 | Ag | 1401 | 1397 | 0.997 | 40 | 439 | ||
9 | Ag | 1399 | 1366 | 0.976 | 40 | 440 | ||
10 | Ag | 1326 | 1305 | 0.984 | 40 | 441 | ||
11 | Ag | 1156 | 1140 | 0.986 | 40 | 442 | ||
12 | Ag | 1083 | 1065 | 0.983 | 40 | 443 | ||
13 | Ag | 1027 | 1007 | 0.981 | 40 | 444 | ||
14 | Ag | 904 | 901 | 0.997 | 40 | 445 | ||
15 | Ag | 368 | 371 | 1.008 | 40 | 446 | ||
16 | Ag | 297 | 305 | 1.028 | 40 | 447 | ||
17 | Au | 3083 | 2967 | 0.962 | 40 | 448 | ||
18 | Au | 3049 | 2936 | 0.963 | 40 | 449 | ||
19 | Au | 3021 | 2920 | 0.967 | 40 | 450 | ||
20 | Au | 1474 | 1460 | 0.991 | 40 | 451 | ||
21 | Au | 1325 | 1303 | 0.984 | 40 | 452 | ||
22 | Au | 1237 | 1222 | 0.988 | 40 | 453 | ||
23 | Au | 1008 | 1010 | 1.002 | 40 | 454 | ||
24 | Au | 793 | 824 | 1.039 | 40 | 455 | ||
25 | Au | 723 | 726 | 1.004 | 40 | 456 | ||
26 | Au | 241 | 216 | 0.895 | 40 | 457 | ||
27 | Au | 97 | 94 | 0.966 | 40 | 458 | ||
28 | Au | 69 | 61 | 0.881 | 40 | 459 | ||
29 | Bg | 3082 | 2966 | 0.962 | 40 | 460 | ||
30 | Bg | 3037 | 2908 | 0.957 | 40 | 461 | ||
31 | Bg | 3010 | 2908 | 0.966 | 40 | 462 | ||
32 | Bg | 1474 | 1460 | 0.990 | 40 | 463 | ||
33 | Bg | 1323 | 1305 | 0.987 | 40 | 464 | ||
34 | Bg | 1295 | 1283 | 0.991 | 40 | 465 | ||
35 | Bg | 1189 | 1168 | 0.982 | 40 | 466 | ||
36 | Bg | 896 | 894 | 0.998 | 40 | 467 | ||
37 | Bg | 734 | 740 | 1.009 | 40 | 468 | ||
38 | Bg | 230 | 208 | 0.904 | 40 | 469 | ||
39 | Bg | 145 | 125 | 0.865 | 40 | 470 | ||
40 | Bu | 3087 | 2967 | 0.961 | 40 | 471 | ||
41 | Bu | 3013 | 2884 | 0.957 | 40 | 472 | ||
42 | Bu | 3004 | 2867 | 0.955 | 40 | 473 | ||
43 | Bu | 2989 | 2851 | 0.954 | 40 | 474 | ||
44 | Bu | 1490 | 1476 | 0.991 | 40 | 475 | ||
45 | Bu | 1478 | 1465 | 0.992 | 40 | 476 | ||
46 | Bu | 1466 | 1452 | 0.990 | 40 | 477 | ||
47 | Bu | 1400 | 1387 | 0.991 | 40 | 478 | ||
48 | Bu | 1376 | 1375 | 0.999 | 40 | 479 | ||
49 | Bu | 1255 | 1249 | 0.995 | 40 | 480 | ||
50 | Bu | 1080 | 1061 | 0.983 | 40 | 481 | ||
51 | Bu | 1056 | 1035 | 0.980 | 40 | 482 | ||
52 | Bu | 894 | 888 | 0.993 | 40 | 483 | ||
53 | Bu | 466 | 470 | 1.008 | 40 | 484 | ||
54 | Bu | 133 | 139 | 1.046 | 40 | 485 |
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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 |