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 | ||
0.962 ± 0.024 | 40 | 482 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
H2 | Hydrogen diatomic | 1 | Σg | 4395 | 4161 | 0.947 | 1 | 1 |
N2 | Nitrogen diatomic | 1 | Σg | 2124 | 2330 | 1.097 | 2 | 2 |
CO | Carbon monoxide | 1 | Σ | 2087 | 2143 | 1.027 | 3 | 3 |
F2 | Fluorine diatomic | 1 | Σg | 963 | 894 | 0.929 | 4 | 4 |
HCl | Hydrogen chloride | 1 | Σ | 2936 | 2886 | 0.983 | 5 | 5 |
Cl2 | Chlorine diatomic | 1 | Σg | 560 | 554 | 0.990 | 6 | 6 |
H2O | Water | 1 | A1 | 3798 | 3657 | 0.963 | 7 | 7 |
2 | A1 | 1643 | 1595 | 0.971 | 7 | 8 | ||
3 | B2 | 3936 | 3756 | 0.954 | 7 | 9 | ||
CO2 | Carbon dioxide | 1 | Σg | 1314 | 1333 | 1.014 | 8 | 10 |
2 | Σu | 2412 | 2349 | 0.974 | 8 | 11 | ||
3 | Πu | 651 | 667 | 1.025 | 8 | 12 | ||
H2S | Hydrogen sulfide | 1 | A1 | 2681 | 2615 | 0.975 | 9 | 13 |
2 | A1 | 1188 | 1183 | 0.996 | 9 | 14 | ||
3 | B2 | 2706 | 2626 | 0.971 | 9 | 15 | ||
SO2 | Sulfur dioxide | 1 | A1 | 1027 | 1151 | 1.121 | 10 | 16 |
2 | A1 | 457 | 518 | 1.134 | 10 | 17 | ||
3 | B2 | 1232 | 1362 | 1.106 | 10 | 18 | ||
C2H2 | Acetylene | 1 | Σg | 3466 | 3374 | 0.973 | 11 | 19 |
2 | Σg | 1915 | 1974 | 1.031 | 11 | 20 | ||
3 | Σu | 3359 | 3289 | 0.979 | 11 | 21 | ||
4 | Πg | 412 | 612 | 1.487 | 11 | 22 | ||
5 | Πu | 698 | 730 | 1.045 | 11 | 23 | ||
NH3 | Ammonia | 1 | A1 | 3471 | 3337 | 0.961 | 12 | 24 |
2 | A1 | 1077 | 950 | 0.882 | 12 | 25 | ||
3 | E | 3627 | 3444 | 0.950 | 12 | 26 | ||
4 | E | 1662 | 1627 | 0.979 | 12 | 27 | ||
H2CO | Formaldehyde | 1 | A1 | 2932 | 2782 | 0.949 | 13 | 28 |
2 | A1 | 1748 | 1746 | 0.999 | 13 | 29 | ||
3 | A1 | 1514 | 1500 | 0.991 | 13 | 30 | ||
4 | B1 | 1208 | 1167 | 0.966 | 13 | 31 | ||
5 | B2 | 3023 | 2843 | 0.941 | 13 | 32 | ||
6 | B2 | 1251 | 1249 | 0.998 | 13 | 33 | ||
CH4 | Methane | 1 | A1 | 3030 | 2917 | 0.963 | 14 | 34 |
2 | E | 1570 | 1534 | 0.977 | 14 | 35 | ||
3 | T2 | 3190 | 3019 | 0.946 | 14 | 36 | ||
4 | T2 | 1317 | 1306 | 0.992 | 14 | 37 | ||
HCOOH | Formic acid | 1 | A' | 3728 | 3570 | 0.958 | 15 | 38 |
2 | A' | 3100 | 2943 | 0.949 | 15 | 39 | ||
3 | A' | 1793 | 1770 | 0.987 | 15 | 40 | ||
4 | A' | 1397 | 1387 | 0.993 | 15 | 41 | ||
5 | A' | 1305 | 1229 | 0.942 | 15 | 42 | ||
6 | A' | 1130 | 1105 | 0.978 | 15 | 43 | ||
7 | A' | 620 | 625 | 1.008 | 15 | 44 | ||
8 | A" | 1061 | 1033 | 0.973 | 15 | 45 | ||
9 | A" | 682 | 638 | 0.936 | 15 | 46 | ||
CH3F | Methyl fluoride | 1 | A1 | 3059 | 2930 | 0.958 | 16 | 47 |
2 | A1 | 1470 | 1464 | 0.996 | 16 | 48 | ||
3 | A1 | 1056 | 1049 | 0.994 | 16 | 49 | ||
4 | E | 3178 | 3006 | 0.946 | 16 | 50 | ||
5 | E | 1494 | 1467 | 0.982 | 16 | 51 | ||
6 | E | 1180 | 1182 | 1.002 | 16 | 52 | ||
CH2F2 | Methane, difluoro- | 1 | A1 | 3098 | 2948 | 0.952 | 17 | 53 |
2 | A1 | 1524 | 1508 | 0.989 | 17 | 54 | ||
3 | A1 | 1113 | 1111 | 0.998 | 17 | 55 | ||
4 | A1 | 526 | 529 | 1.004 | 17 | 56 | ||
5 | A2 | 1270 | 1262 | 0.994 | 17 | 57 | ||
6 | B1 | 3191 | 3014 | 0.945 | 17 | 58 | ||
7 | B1 | 1177 | 1178 | 1.001 | 17 | 59 | ||
8 | B2 | 1443 | 1435 | 0.994 | 17 | 60 | ||
9 | B2 | 1094 | 1090 | 0.996 | 17 | 61 | ||
CF4 | Carbon tetrafluoride | 1 | A1 | 910 | 909 | 0.998 | 18 | 62 |
2 | E | 433 | 435 | 1.004 | 18 | 63 | ||
3 | T2 | 1283 | 1283 | 1.000 | 18 | 64 | ||
4 | T2 | 630 | 631 | 1.002 | 18 | 65 | ||
CH3Cl | Methyl chloride | 1 | A1 | 3079 | 2966 | 0.963 | 19 | 66 |
2 | A1 | 1368 | 1355 | 0.990 | 19 | 67 | ||
3 | A1 | 759 | 732 | 0.964 | 19 | 68 | ||
4 | E | 3213 | 3042 | 0.947 | 19 | 69 | ||
5 | E | 1476 | 1455 | 0.985 | 19 | 70 | ||
6 | E | 1027 | 1015 | 0.988 | 19 | 71 | ||
CF3Cl | Methane, chlorotrifluoro- | 1 | A1 | 1106 | 1105 | 0.999 | 20 | 72 |
2 | A1 | 783 | 781 | 0.997 | 20 | 73 | ||
3 | A1 | 479 | 476 | 0.995 | 20 | 74 | ||
4 | E | 1223 | 1212 | 0.991 | 20 | 75 | ||
5 | E | 560 | 563 | 1.005 | 20 | 76 | ||
6 | E | 347 | 350 | 1.009 | 20 | 77 | ||
CF2Cl2 | difluorodichloromethane | 1 | A1 | 1108 | 1101 | 0.994 | 21 | 78 |
2 | A1 | 666 | 667 | 1.002 | 21 | 79 | ||
3 | A1 | 457 | 458 | 1.002 | 21 | 80 | ||
4 | A1 | 263 | 262 | 0.997 | 21 | 81 | ||
5 | A2 | 320 | 322 | 1.007 | 21 | 82 | ||
6 | B1 | 914 | 902 | 0.986 | 21 | 83 | ||
7 | B1 | 438 | 437 | 0.998 | 21 | 84 | ||
8 | B2 | 1166 | 1159 | 0.994 | 21 | 85 | ||
9 | B2 | 434 | 446 | 1.027 | 21 | 86 | ||
CFCl3 | Trichloromonofluoromethane | 1 | A1 | 1093 | 1085 | 0.993 | 22 | 87 |
2 | A1 | 534 | 535 | 1.001 | 22 | 88 | ||
3 | A1 | 352 | 350 | 0.995 | 22 | 89 | ||
4 | E | 851 | 847 | 0.995 | 22 | 90 | ||
5 | E | 398 | 394 | 0.990 | 22 | 91 | ||
6 | E | 247 | 241 | 0.975 | 22 | 92 | ||
CCl4 | Carbon tetrachloride | 1 | A1 | 462 | 459 | 0.993 | 23 | 93 |
2 | E | 223 | 217 | 0.974 | 23 | 94 | ||
3 | T2 | 796 | 776 | 0.975 | 23 | 95 | ||
4 | T2 | 319 | 314 | 0.985 | 23 | 96 | ||
C2H4 | Ethylene | 1 | Ag | 3154 | 3026 | 0.960 | 24 | 97 |
2 | Ag | 1661 | 1623 | 0.977 | 24 | 98 | ||
3 | Ag | 1353 | 1342 | 0.992 | 24 | 99 | ||
4 | Au | 1040 | 1023 | 0.984 | 24 | 100 | ||
5 | B1u | 3123 | 2989 | 0.957 | 24 | 101 | ||
6 | B1u | 1427 | 1444 | 1.011 | 24 | 102 | ||
7 | B2g | 963 | 940 | 0.976 | 24 | 103 | ||
8 | B2u | 3269 | 3105 | 0.950 | 24 | 104 | ||
9 | B2u | 824 | 826 | 1.002 | 24 | 105 | ||
10 | B3g | 3240 | 3086 | 0.952 | 24 | 106 | ||
11 | B3g | 1218 | 1217 | 0.999 | 24 | 107 | ||
12 | B3u | 986 | 949 | 0.963 | 24 | 108 | ||
CH3OH | Methyl alcohol | 1 | A' | 3841 | 3681 | 0.958 | 25 | 109 |
2 | A' | 3163 | 3000 | 0.948 | 25 | 110 | ||
3 | A' | 3023 | 2844 | 0.941 | 25 | 111 | ||
4 | A' | 1505 | 1477 | 0.981 | 25 | 112 | ||
5 | A' | 1469 | 1455 | 0.990 | 25 | 113 | ||
6 | A' | 1370 | 1345 | 0.981 | 25 | 114 | ||
7 | A' | 1079 | 1060 | 0.982 | 25 | 115 | ||
8 | A' | 1054 | 1033 | 0.980 | 25 | 116 | ||
9 | A" | 3107 | 2960 | 0.953 | 25 | 117 | ||
10 | A" | 1496 | 1477 | 0.987 | 25 | 118 | ||
11 | A" | 1161 | 1165 | 1.003 | 25 | 119 | ||
12 | A" | 328 | 200 | 0.611 | 25 | 120 | ||
CH2CCH2 | allene | 1 | A1 | 3149 | 3015 | 0.957 | 26 | 121 |
2 | A1 | 1468 | 1443 | 0.983 | 26 | 122 | ||
3 | A1 | 1078 | 1073 | 0.996 | 26 | 123 | ||
4 | B1 | 880 | 865 | 0.983 | 26 | 124 | ||
5 | B2 | 3153 | 3007 | 0.954 | 26 | 125 | ||
6 | B2 | 2019 | 1957 | 0.970 | 26 | 126 | ||
7 | B2 | 1410 | 1398 | 0.991 | 26 | 127 | ||
8 | E | 3257 | 3086 | 0.947 | 26 | 128 | ||
9 | E | 1011 | 999 | 0.988 | 26 | 129 | ||
10 | E | 922 | 841 | 0.912 | 26 | 130 | ||
11 | E | 351 | 355 | 1.010 | 26 | 131 | ||
CH3NH2 | methyl amine | 1 | A' | 3510 | 3361 | 0.958 | 27 | 132 |
2 | A' | 3107 | 2961 | 0.953 | 27 | 133 | ||
3 | A' | 3012 | 2820 | 0.936 | 27 | 134 | ||
4 | A' | 1654 | 1623 | 0.981 | 27 | 135 | ||
5 | A' | 1495 | 1473 | 0.985 | 27 | 136 | ||
6 | A' | 1449 | 1430 | 0.987 | 27 | 137 | ||
7 | A' | 1170 | 1130 | 0.966 | 27 | 138 | ||
8 | A' | 1078 | 1044 | 0.968 | 27 | 139 | ||
9 | A' | 858 | 780 | 0.909 | 27 | 140 | ||
10 | A" | 3609 | 3427 | 0.950 | 27 | 141 | ||
11 | A" | 3148 | 2985 | 0.948 | 27 | 142 | ||
12 | A" | 1514 | 1485 | 0.981 | 27 | 143 | ||
13 | A" | 1342 | 1335 | 0.995 | 27 | 144 | ||
14 | A" | 970 | 27 | 145 | ||||
15 | A" | 317 | 268 | 0.845 | 27 | 146 | ||
CH3CHO | Acetaldehyde | 1 | A' | 3186 | 3014 | 0.946 | 28 | 147 |
2 | A' | 3044 | 2923 | 0.960 | 28 | 148 | ||
3 | A' | 2919 | 2716 | 0.931 | 28 | 149 | ||
4 | A' | 1763 | 1743 | 0.989 | 28 | 150 | ||
5 | A' | 1450 | 1433 | 0.988 | 28 | 151 | ||
6 | A' | 1407 | 1395 | 0.991 | 28 | 152 | ||
7 | A' | 1367 | 1352 | 0.989 | 28 | 153 | ||
8 | A' | 1126 | 1114 | 0.989 | 28 | 154 | ||
9 | A' | 900 | 867 | 0.963 | 28 | 155 | ||
10 | A' | 504 | 509 | 1.011 | 28 | 156 | ||
11 | A" | 3138 | 2964 | 0.945 | 28 | 157 | ||
12 | A" | 1462 | 1431 | 0.979 | 28 | 158 | ||
13 | A" | 1122 | 1102 | 0.982 | 28 | 159 | ||
14 | A" | 770 | 764 | 0.992 | 28 | 160 | ||
15 | A" | 147 | 150 | 1.017 | 28 | 161 | ||
C2H6 | Ethane | 1 | A1g | 3043 | 2954 | 0.971 | 29 | 162 |
2 | A1g | 1407 | 1388 | 0.987 | 29 | 163 | ||
3 | A1g | 1038 | 995 | 0.958 | 29 | 164 | ||
4 | A1u | 282 | 289 | 1.026 | 29 | 165 | ||
5 | A2u | 3043 | 2896 | 0.952 | 29 | 166 | ||
6 | A2u | 1389 | 1379 | 0.993 | 29 | 167 | ||
7 | Eg | 3128 | 2969 | 0.949 | 29 | 168 | ||
8 | Eg | 1487 | 1468 | 0.987 | 29 | 169 | ||
9 | Eg | 1193 | 1190 | 0.997 | 29 | 170 | ||
10 | Eu | 3153 | 2985 | 0.947 | 29 | 171 | ||
11 | Eu | 1493 | 1469 | 0.984 | 29 | 172 | ||
12 | Eu | 806 | 822 | 1.020 | 29 | 173 | ||
C3H6 | Cyclopropane | 1 | A1' | 3158 | 3038 | 0.962 | 30 | 174 |
2 | A1' | 1503 | 1479 | 0.984 | 30 | 175 | ||
3 | A1' | 1220 | 1188 | 0.974 | 30 | 176 | ||
4 | A1" | 1125 | 1126 | 1.001 | 30 | 177 | ||
5 | A2' | 1052 | 1070 | 1.017 | 30 | 178 | ||
6 | A2" | 3273 | 3103 | 0.948 | 30 | 179 | ||
7 | A2" | 845 | 854 | 1.011 | 30 | 180 | ||
8 | E' | 3144 | 3025 | 0.962 | 30 | 181 | ||
9 | E' | 1431 | 1438 | 1.005 | 30 | 182 | ||
10 | E' | 1012 | 1029 | 1.017 | 30 | 183 | ||
11 | E' | 893 | 866 | 0.970 | 30 | 184 | ||
12 | E" | 3252 | 3082 | 0.948 | 30 | 185 | ||
13 | E" | 1188 | 1188 | 1.000 | 30 | 186 | ||
14 | E" | 718 | 739 | 1.029 | 30 | 187 | ||
CH3CH2OH | Ethanol | 1 | A' | 3828 | 3653 | 0.954 | 31 | 188 |
2 | A' | 3158 | 2984 | 0.945 | 31 | 189 | ||
3 | A' | 3052 | 2939 | 0.963 | 31 | 190 | ||
4 | A' | 3016 | 2900 | 0.961 | 31 | 191 | ||
5 | A' | 1510 | 1490 | 0.987 | 31 | 192 | ||
6 | A' | 1485 | 1464 | 0.986 | 31 | 193 | ||
7 | A' | 1444 | 1412 | 0.978 | 31 | 194 | ||
8 | A' | 1386 | 1371 | 0.990 | 31 | 195 | ||
9 | A' | 1268 | 1256 | 0.991 | 31 | 196 | ||
10 | A' | 1105 | 1091 | 0.987 | 31 | 197 | ||
11 | A' | 1057 | 1028 | 0.972 | 31 | 198 | ||
12 | A' | 908 | 888 | 0.977 | 31 | 199 | ||
13 | A' | 418 | 417 | 0.996 | 31 | 200 | ||
14 | A" | 3162 | 2991 | 0.946 | 31 | 201 | ||
15 | A" | 3069 | 2910 | 0.948 | 31 | 202 | ||
16 | A" | 1471 | 1446 | 0.983 | 31 | 203 | ||
17 | A" | 1290 | 1275 | 0.988 | 31 | 204 | ||
18 | A" | 1163 | 1161 | 0.998 | 31 | 205 | ||
19 | A" | 804 | 812 | 1.009 | 31 | 206 | ||
20 | A" | 300 | 251 | 0.838 | 31 | 207 | ||
21 | A" | 239 | 200 | 0.836 | 31 | 208 | ||
CH3OCH3 | Dimethyl ether | 1 | A1 | 3161 | 2996 | 0.948 | 32 | 209 |
2 | A1 | 3000 | 2817 | 0.939 | 32 | 210 | ||
3 | A1 | 1508 | 1464 | 0.971 | 32 | 211 | ||
4 | A1 | 1479 | 1452 | 0.982 | 32 | 212 | ||
5 | A1 | 1259 | 1244 | 0.988 | 32 | 213 | ||
6 | A1 | 954 | 928 | 0.972 | 32 | 214 | ||
7 | A1 | 423 | 418 | 0.989 | 32 | 215 | ||
8 | A2 | 3072 | 2952 | 0.961 | 32 | 216 | ||
9 | A2 | 1475 | 1464 | 0.992 | 32 | 217 | ||
10 | A2 | 1150 | 1150 | 1.000 | 32 | 218 | ||
11 | A2 | 227 | 203 | 0.894 | 32 | 219 | ||
12 | B1 | 3067 | 2925 | 0.954 | 32 | 220 | ||
13 | B1 | 1486 | 1464 | 0.985 | 32 | 221 | ||
14 | B1 | 1181 | 1179 | 0.998 | 32 | 222 | ||
15 | B1 | 275 | 242 | 0.880 | 32 | 223 | ||
16 | B2 | 3160 | 2996 | 0.948 | 32 | 224 | ||
17 | B2 | 2992 | 2817 | 0.942 | 32 | 225 | ||
18 | B2 | 1491 | 1464 | 0.982 | 32 | 226 | ||
19 | B2 | 1442 | 1452 | 1.007 | 32 | 227 | ||
20 | B2 | 1202 | 1227 | 1.021 | 32 | 228 | ||
21 | B2 | 1116 | 1102 | 0.987 | 32 | 229 | ||
CH3SCH3 | Dimethyl sulfide | 1 | A1 | 3167 | 2997 | 0.946 | 33 | 230 |
2 | A1 | 3036 | 2925 | 0.963 | 33 | 231 | ||
3 | A1 | 1479 | 1447 | 0.978 | 33 | 232 | ||
4 | A1 | 1355 | 1337 | 0.987 | 33 | 233 | ||
5 | A1 | 1045 | 1030 | 0.986 | 33 | 234 | ||
6 | A1 | 720 | 695 | 0.965 | 33 | 235 | ||
7 | A1 | 262 | 280 | 1.067 | 33 | 236 | ||
8 | A2 | 3148 | 2970 | 0.943 | 33 | 237 | ||
9 | A2 | 1453 | 1427 | 0.982 | 33 | 238 | ||
10 | A2 | 950 | 946 | 0.996 | 33 | 239 | ||
11 | A2 | 207 | 175 | 0.845 | 33 | 240 | ||
12 | B1 | 3139 | 2970 | 0.946 | 33 | 241 | ||
13 | B1 | 1464 | 1439 | 0.983 | 33 | 242 | ||
14 | B1 | 982 | 973 | 0.991 | 33 | 243 | ||
15 | B1 | 206 | 183 | 0.887 | 33 | 244 | ||
16 | B2 | 3168 | 2999 | 0.947 | 33 | 245 | ||
17 | B2 | 3041 | 2919 | 0.960 | 33 | 246 | ||
18 | B2 | 1473 | 1442 | 0.979 | 33 | 247 | ||
19 | B2 | 1329 | 1315 | 0.990 | 33 | 248 | ||
20 | B2 | 910 | 903 | 0.992 | 33 | 249 | ||
21 | B2 | 770 | 742 | 0.964 | 33 | 250 | ||
CH3COCH3 | Acetone | 1 | A1 | 3187 | 3019 | 0.947 | 34 | 251 |
2 | A1 | 3050 | 2937 | 0.963 | 34 | 252 | ||
3 | A1 | 1752 | 1731 | 0.988 | 34 | 253 | ||
4 | A1 | 1456 | 1435 | 0.986 | 34 | 254 | ||
5 | A1 | 1374 | 1364 | 0.993 | 34 | 255 | ||
6 | A1 | 1071 | 1066 | 0.996 | 34 | 256 | ||
7 | A1 | 809 | 777 | 0.960 | 34 | 257 | ||
8 | A1 | 376 | 385 | 1.025 | 34 | 258 | ||
9 | A2 | 3136 | 2963 | 0.945 | 34 | 259 | ||
10 | A2 | 1460 | 1426 | 0.977 | 34 | 260 | ||
11 | A2 | 879 | 877 | 0.997 | 34 | 261 | ||
12 | A2 | 65 | 77 | 1.187 | 34 | 262 | ||
13 | B1 | 3142 | 2972 | 0.946 | 34 | 263 | ||
14 | B1 | 1484 | 1454 | 0.980 | 34 | 264 | ||
15 | B1 | 1098 | 1091 | 0.994 | 34 | 265 | ||
16 | B1 | 476 | 484 | 1.017 | 34 | 266 | ||
17 | B1 | 148 | 125 | 0.846 | 34 | 267 | ||
18 | B2 | 3186 | 3019 | 0.948 | 34 | 268 | ||
19 | B2 | 3046 | 2937 | 0.964 | 34 | 269 | ||
20 | B2 | 1449 | 1410 | 0.973 | 34 | 270 | ||
21 | B2 | 1393 | 1364 | 0.979 | 34 | 271 | ||
22 | B2 | 1246 | 1216 | 0.976 | 34 | 272 | ||
23 | B2 | 896 | 891 | 0.994 | 34 | 273 | ||
24 | B2 | 528 | 530 | 1.004 | 34 | 274 | ||
C3H8 | Propane | 1 | A1 | 3140 | 2977 | 0.948 | 35 | 275 |
2 | A1 | 3044 | 2962 | 0.973 | 35 | 276 | ||
3 | A1 | 3035 | 2887 | 0.951 | 35 | 277 | ||
4 | A1 | 1501 | 1476 | 0.984 | 35 | 278 | ||
5 | A1 | 1472 | 1462 | 0.993 | 35 | 279 | ||
6 | A1 | 1408 | 1392 | 0.989 | 35 | 280 | ||
7 | A1 | 1173 | 1158 | 0.987 | 35 | 281 | ||
8 | A1 | 901 | 869 | 0.964 | 35 | 282 | ||
9 | A1 | 365 | 369 | 1.012 | 35 | 283 | ||
10 | A2 | 3125 | 2967 | 0.949 | 35 | 284 | ||
11 | A2 | 1479 | 1451 | 0.981 | 35 | 285 | ||
12 | A2 | 1306 | 1278 | 0.979 | 35 | 286 | ||
13 | A2 | 890 | 940 | 1.056 | 35 | 287 | ||
14 | A2 | 231 | 216 | 0.934 | 35 | 288 | ||
15 | B1 | 3134 | 2973 | 0.949 | 35 | 289 | ||
16 | B1 | 3089 | 2968 | 0.961 | 35 | 290 | ||
17 | B1 | 1498 | 1472 | 0.983 | 35 | 291 | ||
18 | B1 | 1196 | 1192 | 0.997 | 35 | 292 | ||
19 | B1 | 740 | 748 | 1.011 | 35 | 293 | ||
20 | B1 | 282 | 268 | 0.950 | 35 | 294 | ||
21 | B2 | 3137 | 2968 | 0.946 | 35 | 295 | ||
22 | B2 | 3033 | 2887 | 0.952 | 35 | 296 | ||
23 | B2 | 1486 | 1464 | 0.985 | 35 | 297 | ||
24 | B2 | 1397 | 1378 | 0.986 | 35 | 298 | ||
25 | B2 | 1346 | 1338 | 0.994 | 35 | 299 | ||
26 | B2 | 1092 | 1054 | 0.965 | 35 | 300 | ||
27 | B2 | 923 | 922 | 0.999 | 35 | 301 | ||
N(CH3)3 | Trimethylamine | 1 | A1 | 3092 | 2953 | 0.955 | 36 | 302 |
2 | A1 | 2945 | 2775 | 0.942 | 36 | 303 | ||
3 | A1 | 1496 | 1459 | 0.975 | 36 | 304 | ||
4 | A1 | 1470 | 1444 | 0.982 | 36 | 305 | ||
5 | A1 | 1203 | 1186 | 0.986 | 36 | 306 | ||
6 | A1 | 857 | 828 | 0.966 | 36 | 307 | ||
7 | A1 | 394 | 367 | 0.931 | 36 | 308 | ||
8 | A2 | 3145 | 2977 | 0.946 | 36 | 309 | ||
9 | A2 | 1478 | 1453 | 0.983 | 36 | 310 | ||
10 | A2 | 1055 | 1046 | 0.992 | 36 | 311 | ||
11 | A2 | 274 | 255 | 0.931 | 36 | 312 | ||
12 | E | 3148 | 2981 | 0.947 | 36 | 313 | ||
13 | E | 3091 | 2953 | 0.955 | 36 | 314 | ||
14 | E | 2938 | 2776 | 0.945 | 36 | 315 | ||
15 | E | 1503 | 1471 | 0.978 | 36 | 316 | ||
16 | E | 1475 | 1444 | 0.979 | 36 | 317 | ||
17 | E | 1425 | 1409 | 0.989 | 36 | 318 | ||
18 | E | 1304 | 1275 | 0.978 | 36 | 319 | ||
19 | E | 1113 | 1103 | 0.991 | 36 | 320 | ||
20 | E | 1069 | 1043 | 0.976 | 36 | 321 | ||
21 | E | 426 | 424 | 0.994 | 36 | 322 | ||
22 | E | 309 | 281 | 0.909 | 36 | 323 | ||
CH3CH2CH2CH3 | Butane | 1 | Ag | 3136 | 2965 | 0.945 | 37 | 324 |
2 | Ag | 3038 | 2872 | 0.946 | 37 | 325 | ||
3 | Ag | 3027 | 2853 | 0.943 | 37 | 326 | ||
4 | Ag | 1495 | 1460 | 0.977 | 37 | 327 | ||
5 | Ag | 1470 | 1442 | 0.981 | 37 | 328 | ||
6 | Ag | 1404 | 1382 | 0.984 | 37 | 329 | ||
7 | Ag | 1385 | 1361 | 0.982 | 37 | 330 | ||
8 | Ag | 1172 | 1151 | 0.982 | 37 | 331 | ||
9 | Ag | 1100 | 1059 | 0.963 | 37 | 332 | ||
10 | Ag | 857 | 837 | 0.977 | 37 | 333 | ||
11 | Ag | 429 | 425 | 0.990 | 37 | 334 | ||
12 | Au | 3132 | 2968 | 0.948 | 37 | 335 | ||
13 | Au | 3092 | 2930 | 0.948 | 37 | 336 | ||
14 | Au | 1489 | 1461 | 0.981 | 37 | 337 | ||
15 | Au | 1277 | 1257 | 0.984 | 37 | 338 | ||
16 | Au | 947 | 948 | 1.001 | 37 | 339 | ||
17 | Au | 727 | 731 | 1.005 | 37 | 340 | ||
18 | Au | 227 | 194 | 0.855 | 37 | 341 | ||
19 | Au | 118 | 102 | 0.863 | 37 | 342 | ||
20 | Bg | 3130 | 2965 | 0.947 | 37 | 343 | ||
21 | Bg | 3070 | 2912 | 0.948 | 37 | 344 | ||
22 | Bg | 1487 | 1460 | 0.982 | 37 | 345 | ||
23 | Bg | 1325 | 1300 | 0.981 | 37 | 346 | ||
24 | Bg | 1193 | 1180 | 0.989 | 37 | 347 | ||
25 | Bg | 795 | 803 | 1.011 | 37 | 348 | ||
26 | Bg | 265 | 225 | 0.850 | 37 | 349 | ||
27 | Bu | 3138 | 2968 | 0.946 | 37 | 350 | ||
28 | Bu | 3037 | 2870 | 0.945 | 37 | 351 | ||
29 | Bu | 3033 | 2853 | 0.941 | 37 | 352 | ||
30 | Bu | 1494 | 1461 | 0.978 | 37 | 353 | ||
31 | Bu | 1472 | 1461 | 0.992 | 37 | 354 | ||
32 | Bu | 1402 | 1379 | 0.984 | 37 | 355 | ||
33 | Bu | 1298 | 1290 | 0.994 | 37 | 356 | ||
34 | Bu | 1050 | 1009 | 0.961 | 37 | 357 | ||
35 | Bu | 971 | 964 | 0.993 | 37 | 358 | ||
36 | Bu | 256 | 271 | 1.060 | 37 | 359 | ||
C5H12 | Pentane | 1 | A1 | 3137 | 2973 | 0.948 | 38 | 360 |
2 | A1 | 3038 | 2892 | 0.952 | 38 | 361 | ||
3 | A1 | 3036 | 2866 | 0.944 | 38 | 362 | ||
4 | A1 | 3014 | 2866 | 0.951 | 38 | 363 | ||
5 | A1 | 1496 | 1480 | 0.989 | 38 | 364 | ||
6 | A1 | 1480 | 1463 | 0.988 | 38 | 365 | ||
7 | A1 | 1468 | 1450 | 0.988 | 38 | 366 | ||
8 | A1 | 1403 | 1379 | 0.983 | 38 | 367 | ||
9 | A1 | 1352 | 1346 | 0.996 | 38 | 368 | ||
10 | A1 | 1169 | 1144 | 0.978 | 38 | 369 | ||
11 | A1 | 1080 | 1036 | 0.960 | 38 | 370 | ||
12 | A1 | 882 | 867 | 0.984 | 38 | 371 | ||
13 | A1 | 405 | 401 | 0.991 | 38 | 372 | ||
14 | A1 | 176 | 179 | 1.015 | 38 | 373 | ||
15 | A2 | 3131 | 2967 | 0.947 | 38 | 374 | ||
16 | A2 | 3083 | 2908 | 0.943 | 38 | 375 | ||
17 | A2 | 1488 | 1462 | 0.982 | 38 | 376 | ||
18 | A2 | 1326 | 1346 | 1.015 | 38 | 377 | ||
19 | A2 | 1256 | 1269 | 1.010 | 38 | 378 | ||
20 | A2 | 983 | 993 | 1.010 | 38 | 379 | ||
21 | A2 | 753 | 766 | 1.017 | 38 | 380 | ||
22 | A2 | 257 | 210 | 0.817 | 38 | 381 | ||
23 | A2 | 101 | 131 | 1.303 | 38 | 382 | ||
24 | B1 | 3132 | 2965 | 0.947 | 38 | 383 | ||
25 | B1 | 3095 | 2930 | 0.947 | 38 | 384 | ||
26 | B1 | 3060 | 2930 | 0.957 | 38 | 385 | ||
27 | B1 | 1487 | 1469 | 0.988 | 38 | 386 | ||
28 | B1 | 1317 | 1303 | 0.989 | 38 | 387 | ||
29 | B1 | 1193 | 1170 | 0.981 | 38 | 388 | ||
30 | B1 | 851 | 858 | 1.009 | 38 | 389 | ||
31 | B1 | 726 | 727 | 1.002 | 38 | 390 | ||
32 | B1 | 245 | 215 | 0.879 | 38 | 391 | ||
33 | B1 | 113 | 88 | 0.777 | 38 | 392 | ||
34 | B2 | 3136 | 2965 | 0.945 | 38 | 393 | ||
35 | B2 | 3037 | 2879 | 0.948 | 38 | 394 | ||
36 | B2 | 3032 | 2866 | 0.945 | 38 | 395 | ||
37 | B2 | 1493 | 1476 | 0.989 | 38 | 396 | ||
38 | B2 | 1472 | 1456 | 0.989 | 38 | 397 | ||
39 | B2 | 1404 | 1389 | 0.990 | 38 | 398 | ||
40 | B2 | 1397 | 1379 | 0.987 | 38 | 399 | ||
41 | B2 | 1269 | 1269 | 1.000 | 38 | 400 | ||
42 | B2 | 1107 | 1073 | 0.970 | 38 | 401 | ||
43 | B2 | 1051 | 1024 | 0.975 | 38 | 402 | ||
44 | B2 | 945 | 910 | 0.963 | 38 | 403 | ||
45 | B2 | 397 | 406 | 1.024 | 38 | 404 | ||
C6H14 | Hexane | 1 | Ag | 3136 | 2966 | 0.946 | 39 | 405 |
2 | Ag | 3037 | 2877 | 0.947 | 39 | 406 | ||
3 | Ag | 3034 | 2863 | 0.943 | 39 | 407 | ||
4 | Ag | 3014 | 2852 | 0.946 | 39 | 408 | ||
5 | Ag | 1494 | 1460 | 0.977 | 39 | 409 | ||
6 | Ag | 1478 | 1460 | 0.988 | 39 | 410 | ||
7 | Ag | 1470 | 1440 | 0.980 | 39 | 411 | ||
8 | Ag | 1406 | 1397 | 0.993 | 39 | 412 | ||
9 | Ag | 1401 | 1366 | 0.975 | 39 | 413 | ||
10 | Ag | 1323 | 1305 | 0.986 | 39 | 414 | ||
11 | Ag | 1168 | 1140 | 0.976 | 39 | 415 | ||
12 | Ag | 1105 | 1065 | 0.964 | 39 | 416 | ||
13 | Ag | 1050 | 1007 | 0.959 | 39 | 417 | ||
14 | Ag | 910 | 901 | 0.990 | 39 | 418 | ||
15 | Ag | 372 | 371 | 0.997 | 39 | 419 | ||
16 | Ag | 297 | 305 | 1.027 | 39 | 420 | ||
17 | Au | 3132 | 2967 | 0.947 | 39 | 421 | ||
18 | Au | 3097 | 2936 | 0.948 | 39 | 422 | ||
19 | Au | 3072 | 2920 | 0.951 | 39 | 423 | ||
20 | Au | 1488 | 1460 | 0.981 | 39 | 424 | ||
21 | Au | 1331 | 1303 | 0.979 | 39 | 425 | ||
22 | Au | 1242 | 1222 | 0.984 | 39 | 426 | ||
23 | Au | 1007 | 1010 | 1.003 | 39 | 427 | ||
24 | Au | 796 | 824 | 1.035 | 39 | 428 | ||
25 | Au | 730 | 726 | 0.995 | 39 | 429 | ||
26 | Au | 257 | 216 | 0.839 | 39 | 430 | ||
27 | Au | 99 | 94 | 0.951 | 39 | 431 | ||
28 | Au | 74 | 61 | 0.826 | 39 | 432 | ||
29 | Bg | 3132 | 2966 | 0.947 | 39 | 433 | ||
30 | Bg | 3089 | 2908 | 0.941 | 39 | 434 | ||
31 | Bg | 3058 | 2908 | 0.951 | 39 | 435 | ||
32 | Bg | 1488 | 1460 | 0.981 | 39 | 436 | ||
33 | Bg | 1326 | 1305 | 0.984 | 39 | 437 | ||
34 | Bg | 1300 | 1283 | 0.987 | 39 | 438 | ||
35 | Bg | 1194 | 1168 | 0.978 | 39 | 439 | ||
36 | Bg | 897 | 894 | 0.997 | 39 | 440 | ||
37 | Bg | 738 | 740 | 1.003 | 39 | 441 | ||
38 | Bg | 245 | 208 | 0.849 | 39 | 442 | ||
39 | Bg | 155 | 125 | 0.805 | 39 | 443 | ||
40 | Bu | 3136 | 2967 | 0.946 | 39 | 444 | ||
41 | Bu | 3037 | 2884 | 0.950 | 39 | 445 | ||
42 | Bu | 3036 | 2867 | 0.944 | 39 | 446 | ||
43 | Bu | 3019 | 2851 | 0.944 | 39 | 447 | ||
44 | Bu | 1496 | 1476 | 0.987 | 39 | 448 | ||
45 | Bu | 1485 | 1465 | 0.986 | 39 | 449 | ||
46 | Bu | 1472 | 1452 | 0.986 | 39 | 450 | ||
47 | Bu | 1402 | 1387 | 0.989 | 39 | 451 | ||
48 | Bu | 1377 | 1375 | 0.999 | 39 | 452 | ||
49 | Bu | 1253 | 1249 | 0.997 | 39 | 453 | ||
50 | Bu | 1098 | 1061 | 0.966 | 39 | 454 | ||
51 | Bu | 1069 | 1035 | 0.968 | 39 | 455 | ||
52 | Bu | 909 | 888 | 0.977 | 39 | 456 | ||
53 | Bu | 467 | 470 | 1.006 | 39 | 457 | ||
54 | Bu | 129 | 139 | 1.076 | 39 | 458 |
250 | |||||||||||||||||||||||||||||||||||||||||||
200 | |||||||||||||||||||||||||||||||||||||||||||
150 | |||||||||||||||||||||||||||||||||||||||||||
100 | |||||||||||||||||||||||||||||||||||||||||||
50 | |||||||||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||||||||
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 |