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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 | ||
0.950 ± 0.031 | 22 | 430 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
LiO | lithium oxide | 1 | Σ | 817 | 799 | 0.979 | 1 | 1 |
NaO | sodium monoxide | 1 | Σ | 480 | 2 | 2 | ||
CS | carbon monosulfide | 1 | Σ | 1135 | 1272 | 1.121 | 3 | 3 |
HNCO | Isocyanic acid | 1 | A' | 3780 | 3538 | 0.936 | 4 | 4 |
2 | A' | 2289 | 2269 | 0.991 | 4 | 5 | ||
3 | A' | 1247 | 1327 | 1.064 | 4 | 6 | ||
4 | A' | 700 | 777 | 1.110 | 4 | 7 | ||
5 | A' | 531 | 577 | 1.088 | 4 | 8 | ||
6 | A" | 524 | 656 | 1.253 | 4 | 9 | ||
SiH2Cl2 | dichlorosilane | 1 | A1 | 2255 | 2224 | 0.986 | 5 | 10 |
2 | A1 | 927 | 954 | 1.029 | 5 | 11 | ||
3 | A1 | 452 | 527 | 1.167 | 5 | 12 | ||
4 | A1 | 161 | 188 | 1.170 | 5 | 13 | ||
5 | A2 | 679 | 710 | 1.046 | 5 | 14 | ||
6 | B1 | 2291 | 2237 | 0.976 | 5 | 15 | ||
7 | B1 | 555 | 602 | 1.084 | 5 | 16 | ||
8 | B2 | 855 | 876 | 1.025 | 5 | 17 | ||
9 | B2 | 512 | 590 | 1.152 | 5 | 18 | ||
CH3NH2 | methyl amine | 1 | A' | 3558 | 3361 | 0.945 | 6 | 19 |
2 | A' | 3113 | 2961 | 0.951 | 6 | 20 | ||
3 | A' | 3002 | 2820 | 0.939 | 6 | 21 | ||
4 | A' | 1756 | 1623 | 0.924 | 6 | 22 | ||
5 | A' | 1570 | 1473 | 0.938 | 6 | 23 | ||
6 | A' | 1527 | 1430 | 0.936 | 6 | 24 | ||
7 | A' | 1196 | 1130 | 0.945 | 6 | 25 | ||
8 | A' | 1080 | 1044 | 0.966 | 6 | 26 | ||
9 | A' | 717 | 780 | 1.088 | 6 | 27 | ||
10 | A" | 3678 | 3427 | 0.932 | 6 | 28 | ||
11 | A" | 3163 | 2985 | 0.944 | 6 | 29 | ||
12 | A" | 1595 | 1485 | 0.931 | 6 | 30 | ||
13 | A" | 1386 | 1335 | 0.963 | 6 | 31 | ||
14 | A" | 993 | 6 | 32 | ||||
15 | A" | 315 | 268 | 0.852 | 6 | 33 | ||
SF6 | Sulfur Hexafluoride | 1 | A1g | 597 | 774 | 1.296 | 7 | 34 |
2 | Eg | 582 | 642 | 1.103 | 7 | 35 | ||
3 | T1u | 863 | 948 | 1.099 | 7 | 36 | ||
4 | T1u | 402 | 616 | 1.530 | 7 | 37 | ||
5 | T2g | 339 | 525 | 1.548 | 7 | 38 | ||
6 | T2u | 221 | 347 | 1.569 | 7 | 39 | ||
C2F6 | hexafluoroethane | 1 | A1g | 1393 | 1420 | 1.019 | 8 | 40 |
2 | A1g | 742 | 809 | 1.090 | 8 | 41 | ||
3 | A1g | 341 | 349 | 1.024 | 8 | 42 | ||
4 | A1u | 66 | 68 | 1.026 | 8 | 43 | ||
5 | A2u | 1081 | 1117 | 1.034 | 8 | 44 | ||
6 | A2u | 641 | 714 | 1.114 | 8 | 45 | ||
7 | Eg | 1215 | 1237 | 1.018 | 8 | 46 | ||
8 | Eg | 582 | 620 | 1.065 | 8 | 47 | ||
9 | Eg | 353 | 380 | 1.078 | 8 | 48 | ||
10 | Eu | 1222 | 1251 | 1.023 | 8 | 49 | ||
11 | Eu | 474 | 523 | 1.102 | 8 | 50 | ||
12 | Eu | 211 | 216 | 1.025 | 8 | 51 | ||
CH2CHCH3 | Propene | 1 | A' | 3259 | 3090 | 0.948 | 9 | 52 |
2 | A' | 3172 | 3013 | 0.950 | 9 | 53 | ||
3 | A' | 3159 | 2991 | 0.947 | 9 | 54 | ||
4 | A' | 3134 | 2954 | 0.943 | 9 | 55 | ||
5 | A' | 3048 | 2871 | 0.942 | 9 | 56 | ||
6 | A' | 1704 | 1650 | 0.968 | 9 | 57 | ||
7 | A' | 1573 | 1470 | 0.934 | 9 | 58 | ||
8 | A' | 1514 | 1420 | 0.938 | 9 | 59 | ||
9 | A' | 1488 | 1378 | 0.926 | 9 | 60 | ||
10 | A' | 1373 | 1297 | 0.944 | 9 | 61 | ||
11 | A' | 1234 | 1171 | 0.949 | 9 | 62 | ||
12 | A' | 993 | 963 | 0.969 | 9 | 63 | ||
13 | A' | 942 | 920 | 0.977 | 9 | 64 | ||
14 | A' | 436 | 428 | 0.981 | 9 | 65 | ||
15 | A" | 3120 | 2954 | 0.947 | 9 | 66 | ||
16 | A" | 1554 | 1443 | 0.929 | 9 | 67 | ||
17 | A" | 1127 | 1045 | 0.927 | 9 | 68 | ||
18 | A" | 1040 | 991 | 0.953 | 9 | 69 | ||
19 | A" | 938 | 912 | 0.972 | 9 | 70 | ||
20 | A" | 596 | 578 | 0.970 | 9 | 71 | ||
21 | A" | 190 | 174 | 0.916 | 9 | 72 | ||
CH3CH2NH2 | Ethylamine | 1 | A' | 3531 | 3345 | 0.947 | 10 | 73 |
2 | A' | 3137 | 2985 | 0.952 | 10 | 74 | ||
3 | A' | 3074 | 2840 | 0.924 | 10 | 75 | ||
4 | A' | 3050 | 2860 | 0.938 | 10 | 76 | ||
5 | A' | 1750 | 1622 | 0.927 | 10 | 77 | ||
6 | A' | 1575 | 1487 | 0.944 | 10 | 78 | ||
7 | A' | 1560 | 1465 | 0.939 | 10 | 79 | ||
8 | A' | 1477 | 1378 | 0.933 | 10 | 80 | ||
9 | A' | 1436 | 1397 | 0.973 | 10 | 81 | ||
10 | A' | 1180 | 1016 | 0.861 | 10 | 82 | ||
11 | A' | 1082 | 1086 | 1.004 | 10 | 83 | ||
12 | A' | 909 | 892 | 0.981 | 10 | 84 | ||
13 | A' | 739 | 773 | 1.046 | 10 | 85 | ||
14 | A' | 409 | 403 | 0.986 | 10 | 86 | ||
15 | A" | 3651 | 3412 | 0.934 | 10 | 87 | ||
16 | A" | 3144 | 2924 | 0.930 | 10 | 88 | ||
17 | A" | 3116 | 2906 | 0.933 | 10 | 89 | ||
18 | A" | 1569 | 1455 | 0.927 | 10 | 90 | ||
19 | A" | 1418 | 1238 | 0.873 | 10 | 91 | ||
20 | A" | 1326 | 1293 | 0.975 | 10 | 92 | ||
21 | A" | 1032 | 1117 | 1.083 | 10 | 93 | ||
22 | A" | 797 | 816 | 1.024 | 10 | 94 | ||
23 | A" | 302 | 259 | 0.858 | 10 | 95 | ||
24 | A" | 269 | 218 | 0.812 | 10 | 96 | ||
C4H4N2 | Pyrazine | 1 | Ag | 3240 | 3055 | 0.943 | 11 | 97 |
2 | Ag | 1568 | 1580 | 1.008 | 11 | 98 | ||
3 | Ag | 1268 | 1233 | 0.972 | 11 | 99 | ||
4 | Ag | 990 | 1016 | 1.026 | 11 | 100 | ||
5 | Ag | 616 | 602 | 0.977 | 11 | 101 | ||
6 | Au | 942 | 960 | 1.020 | 11 | 102 | ||
7 | Au | 337 | 350 | 1.038 | 11 | 103 | ||
8 | B1g | 929 | 927 | 0.998 | 11 | 104 | ||
9 | B1u | 3218 | 3012 | 0.936 | 11 | 105 | ||
10 | B1u | 1494 | 1483 | 0.992 | 11 | 106 | ||
11 | B1u | 1147 | 1130 | 0.985 | 11 | 107 | ||
12 | B1u | 1003 | 1018 | 1.015 | 11 | 108 | ||
13 | B2g | 932 | 983 | 1.055 | 11 | 109 | ||
14 | B2g | 735 | 756 | 1.028 | 11 | 110 | ||
15 | B2u | 3232 | 3069 | 0.949 | 11 | 111 | ||
16 | B2u | 1438 | 1411 | 0.981 | 11 | 112 | ||
17 | B2u | 1217 | 1149 | 0.944 | 11 | 113 | ||
18 | B2u | 1082 | 1063 | 0.982 | 11 | 114 | ||
19 | B3g | 3214 | 3040 | 0.946 | 11 | 115 | ||
20 | B3g | 1497 | 1525 | 1.019 | 11 | 116 | ||
21 | B3g | 1383 | 1346 | 0.973 | 11 | 117 | ||
22 | B3g | 712 | 704 | 0.988 | 11 | 118 | ||
23 | B3u | 787 | 785 | 0.997 | 11 | 119 | ||
24 | B3u | 425 | 418 | 0.984 | 11 | 120 | ||
CH3CH2CHO | Propanal | 1 | A' | 3161 | 2981 | 0.943 | 12 | 121 |
2 | A' | 3077 | 2904 | 0.944 | 12 | 122 | ||
3 | A' | 3044 | 2895 | 0.951 | 12 | 123 | ||
4 | A' | 2995 | 2809 | 0.938 | 12 | 124 | ||
5 | A' | 1642 | 1743 | 1.061 | 12 | 125 | ||
6 | A' | 1572 | 1460 | 0.929 | 12 | 126 | ||
7 | A' | 1540 | 1416 | 0.920 | 12 | 127 | ||
8 | A' | 1493 | 1390 | 0.931 | 12 | 128 | ||
9 | A' | 1450 | 1376 | 0.949 | 12 | 129 | ||
10 | A' | 1405 | 1335 | 0.950 | 12 | 130 | ||
11 | A' | 1141 | 1093 | 0.958 | 12 | 131 | ||
12 | A' | 1050 | 993 | 0.946 | 12 | 132 | ||
13 | A' | 875 | 848 | 0.969 | 12 | 133 | ||
14 | A' | 680 | 668 | 0.983 | 12 | 134 | ||
15 | A' | 270 | 271 | 1.005 | 12 | 135 | ||
16 | A" | 3168 | 2992 | 0.944 | 12 | 136 | ||
17 | A" | 3079 | 2942 | 0.955 | 12 | 137 | ||
18 | A" | 1570 | 1451 | 0.924 | 12 | 138 | ||
19 | A" | 1325 | 1250 | 0.943 | 12 | 139 | ||
20 | A" | 1193 | 1118 | 0.937 | 12 | 140 | ||
21 | A" | 930 | 892 | 0.959 | 12 | 141 | ||
22 | A" | 724 | 660 | 0.911 | 12 | 142 | ||
23 | A" | 228 | 220 | 0.966 | 12 | 143 | ||
24 | A" | 132 | 135 | 1.020 | 12 | 144 | ||
CH3SSCH3 | Disulfide, dimethyl | 1 | A | 3220 | 2990 | 0.929 | 13 | 145 |
2 | A | 3203 | 2983 | 0.931 | 13 | 146 | ||
3 | A | 3096 | 2913 | 0.941 | 13 | 147 | ||
4 | A | 1543 | 1426 | 0.924 | 13 | 148 | ||
5 | A | 1529 | 1419 | 0.928 | 13 | 149 | ||
6 | A | 1430 | 1311 | 0.917 | 13 | 150 | ||
7 | A | 1019 | 955 | 0.937 | 13 | 151 | ||
8 | A | 1013 | 949 | 0.937 | 13 | 152 | ||
9 | A | 663 | 694 | 1.047 | 13 | 153 | ||
10 | A | 417 | 509 | 1.221 | 13 | 154 | ||
11 | A | 199 | 240 | 1.204 | 13 | 155 | ||
12 | A | 136 | 134 | 0.988 | 13 | 156 | ||
13 | A | 78 | 117 | 1.507 | 13 | 157 | ||
14 | B | 3220 | 2990 | 0.929 | 13 | 158 | ||
15 | B | 3202 | 2983 | 0.932 | 13 | 159 | ||
16 | B | 3096 | 2915 | 0.942 | 13 | 160 | ||
17 | B | 1546 | 1430 | 0.925 | 13 | 161 | ||
18 | B | 1524 | 1415 | 0.929 | 13 | 162 | ||
19 | B | 1424 | 1303 | 0.915 | 13 | 163 | ||
20 | B | 1017 | 955 | 0.939 | 13 | 164 | ||
21 | B | 1014 | 949 | 0.936 | 13 | 165 | ||
22 | B | 659 | 691 | 1.048 | 13 | 166 | ||
23 | B | 229 | 274 | 1.199 | 13 | 167 | ||
24 | B | 149 | 134 | 0.902 | 13 | 168 | ||
C5H6 | 1,3-Cyclopentadiene | 1 | A1 | 3259 | 3091 | 0.948 | 14 | 169 |
2 | A1 | 3228 | 3075 | 0.952 | 14 | 170 | ||
3 | A1 | 3057 | 2886 | 0.944 | 14 | 171 | ||
4 | A1 | 1549 | 1500 | 0.968 | 14 | 172 | ||
5 | A1 | 1506 | 1378 | 0.915 | 14 | 173 | ||
6 | A1 | 1418 | 1365 | 0.962 | 14 | 174 | ||
7 | A1 | 1165 | 1106 | 0.950 | 14 | 175 | ||
8 | A1 | 1016 | 994 | 0.979 | 14 | 176 | ||
9 | A1 | 928 | 915 | 0.986 | 14 | 177 | ||
10 | A1 | 832 | 802 | 0.964 | 14 | 178 | ||
11 | A2 | 1147 | 1100 | 0.959 | 14 | 179 | ||
12 | A2 | 853 | 941 | 1.104 | 14 | 180 | ||
13 | A2 | 697 | 700 | 1.005 | 14 | 181 | ||
14 | A2 | 509 | 516 | 1.014 | 14 | 182 | ||
15 | B1 | 3098 | 2900 | 0.936 | 14 | 183 | ||
16 | B1 | 982 | 925 | 0.942 | 14 | 184 | ||
17 | B1 | 897 | 891 | 0.994 | 14 | 185 | ||
18 | B1 | 670 | 664 | 0.991 | 14 | 186 | ||
19 | B1 | 354 | 350 | 0.989 | 14 | 187 | ||
20 | B2 | 3248 | 3105 | 0.956 | 14 | 188 | ||
21 | B2 | 3219 | 3043 | 0.945 | 14 | 189 | ||
22 | B2 | 1611 | 1580 | 0.980 | 14 | 190 | ||
23 | B2 | 1352 | 1292 | 0.956 | 14 | 191 | ||
24 | B2 | 1288 | 1239 | 0.962 | 14 | 192 | ||
25 | B2 | 1154 | 1090 | 0.945 | 14 | 193 | ||
26 | B2 | 991 | 959 | 0.968 | 14 | 194 | ||
27 | B2 | 832 | 805 | 0.968 | 14 | 195 | ||
CH3COOCH3 | methyl acetate | 1 | A' | 3232 | 3035 | 0.939 | 15 | 196 |
2 | A' | 3203 | 3031 | 0.946 | 15 | 197 | ||
3 | A' | 3095 | 2966 | 0.958 | 15 | 198 | ||
4 | A' | 3089 | 2964 | 0.960 | 15 | 199 | ||
5 | A' | 1693 | 1771 | 1.046 | 15 | 200 | ||
6 | A' | 1568 | 1460 | 0.931 | 15 | 201 | ||
7 | A' | 1553 | 1440 | 0.927 | 15 | 202 | ||
8 | A' | 1508 | 1430 | 0.948 | 15 | 203 | ||
9 | A' | 1476 | 1375 | 0.931 | 15 | 204 | ||
10 | A' | 1281 | 1248 | 0.975 | 15 | 205 | ||
11 | A' | 1207 | 1159 | 0.961 | 15 | 206 | ||
12 | A' | 1076 | 1060 | 0.985 | 15 | 207 | ||
13 | A' | 974 | 980 | 1.006 | 15 | 208 | ||
14 | A' | 805 | 844 | 1.049 | 15 | 209 | ||
15 | A' | 637 | 639 | 1.003 | 15 | 210 | ||
16 | A' | 420 | 429 | 1.022 | 15 | 211 | ||
17 | A' | 271 | 303 | 1.120 | 15 | 212 | ||
18 | A" | 3190 | 3005 | 0.942 | 15 | 213 | ||
19 | A" | 3173 | 2994 | 0.944 | 15 | 214 | ||
20 | A" | 1556 | 1460 | 0.939 | 15 | 215 | ||
21 | A" | 1550 | 1430 | 0.923 | 15 | 216 | ||
22 | A" | 1177 | 1187 | 1.008 | 15 | 217 | ||
23 | A" | 1116 | 1036 | 0.928 | 15 | 218 | ||
24 | A" | 584 | 607 | 1.039 | 15 | 219 | ||
25 | A" | 175 | 187 | 1.070 | 15 | 220 | ||
26 | A" | 118 | 136 | 1.152 | 15 | 221 | ||
27 | A" | 81 | 110 | 1.357 | 15 | 222 | ||
C5H8 | Cyclopentene | 1 | A' | 3234 | 3066 | 0.948 | 16 | 223 |
2 | A' | 3138 | 2958 | 0.942 | 16 | 224 | ||
3 | A' | 3099 | 2916 | 0.941 | 16 | 225 | ||
4 | A' | 3078 | 2902 | 0.943 | 16 | 226 | ||
5 | A' | 3050 | 2852 | 0.935 | 16 | 227 | ||
6 | A' | 1662 | 1616 | 0.972 | 16 | 228 | ||
7 | A' | 1581 | 1467 | 0.928 | 16 | 229 | ||
8 | A' | 1562 | 1449 | 0.928 | 16 | 230 | ||
9 | A' | 1368 | 1302 | 0.952 | 16 | 231 | ||
10 | A' | 1269 | 1284 | 1.012 | 16 | 232 | ||
11 | A' | 1174 | 1213 | 1.033 | 16 | 233 | ||
12 | A' | 1118 | 1048 | 0.938 | 16 | 234 | ||
13 | A' | 990 | 964 | 0.974 | 16 | 235 | ||
14 | A' | 908 | 962 | 1.059 | 16 | 236 | ||
15 | A' | 843 | 904 | 1.073 | 16 | 237 | ||
16 | A' | 728 | 692 | 0.951 | 16 | 238 | ||
17 | A' | 643 | 603 | 0.937 | 16 | 239 | ||
18 | A' | 121 | 254 | 2.091 | 16 | 240 | ||
19 | A" | 3203 | 3039 | 0.949 | 16 | 241 | ||
20 | A" | 3098 | 2967 | 0.958 | 16 | 242 | ||
21 | A" | 3051 | 2927 | 0.959 | 16 | 243 | ||
22 | A" | 1572 | 1467 | 0.933 | 16 | 244 | ||
23 | A" | 1413 | 1432 | 1.014 | 16 | 245 | ||
24 | A" | 1374 | 1356 | 0.987 | 16 | 246 | ||
25 | A" | 1355 | 1302 | 0.961 | 16 | 247 | ||
26 | A" | 1256 | 1297 | 1.033 | 16 | 248 | ||
27 | A" | 1191 | 1207 | 1.013 | 16 | 249 | ||
28 | A" | 1064 | 1113 | 1.046 | 16 | 250 | ||
29 | A" | 967 | 1082 | 1.119 | 16 | 251 | ||
30 | A" | 934 | 937 | 1.004 | 16 | 252 | ||
31 | A" | 918 | 800 | 0.872 | 16 | 253 | ||
32 | A" | 791 | 702 | 0.887 | 16 | 254 | ||
33 | A" | 391 | 387 | 0.989 | 16 | 255 | ||
C5H8 | 1,4-Pentadiene | 1 | A | 3257 | 3080 | 0.946 | 17 | 256 |
2 | A | 3170 | 3012 | 0.950 | 17 | 257 | ||
3 | A | 3155 | 3012 | 0.955 | 17 | 258 | ||
4 | A | 3024 | 2900 | 0.959 | 17 | 259 | ||
5 | A | 1698 | 1644 | 0.968 | 17 | 260 | ||
6 | A | 1545 | 1433 | 0.927 | 17 | 261 | ||
7 | A | 1512 | 1413 | 0.935 | 17 | 262 | ||
8 | A | 1363 | 1295 | 0.950 | 17 | 263 | ||
9 | A | 1298 | 1263 | 0.973 | 17 | 264 | ||
10 | A | 1117 | 1120 | 1.003 | 17 | 265 | ||
11 | A | 1032 | 995 | 0.964 | 17 | 266 | ||
12 | A | 944 | 918 | 0.973 | 17 | 267 | ||
13 | A | 931 | 876 | 0.941 | 17 | 268 | ||
14 | A | 680 | 562 | 0.826 | 17 | 269 | ||
15 | A | 380 | 421 | 1.108 | 17 | 270 | ||
16 | A | 302 | 137 | 0.454 | 17 | 271 | ||
17 | A | 85 | 102 | 1.198 | 17 | 272 | ||
C4H9N | Pyrrolidine | 1 | A' | 3547 | 3356 | 0.946 | 18 | 273 |
2 | A' | 3154 | 2975 | 0.943 | 18 | 274 | ||
3 | A' | 3121 | 2927 | 0.938 | 18 | 275 | ||
4 | A' | 3093 | 2889 | 0.934 | 18 | 276 | ||
5 | A' | 2965 | 2824 | 0.952 | 18 | 277 | ||
6 | A' | 1597 | 1484 | 0.929 | 18 | 278 | ||
7 | A' | 1577 | 1447 | 0.917 | 18 | 279 | ||
8 | A' | 1438 | 1292 | 0.899 | 18 | 280 | ||
9 | A' | 1361 | 1273 | 0.935 | 18 | 281 | ||
10 | A' | 1266 | 1228 | 0.970 | 18 | 282 | ||
11 | A' | 1252 | 1181 | 0.944 | 18 | 283 | ||
12 | A' | 1099 | 974 | 0.887 | 18 | 284 | ||
13 | A' | 1026 | 920 | 0.897 | 18 | 285 | ||
14 | A' | 950 | 901 | 0.949 | 18 | 286 | ||
15 | A' | 905 | 871 | 0.962 | 18 | 287 | ||
16 | A' | 857 | 832 | 0.971 | 18 | 288 | ||
17 | A' | 766 | 789 | 1.031 | 18 | 289 | ||
18 | A' | 566 | 579 | 1.022 | 18 | 290 | ||
19 | A' | 265 | 299 | 1.130 | 18 | 291 | ||
20 | A" | 3133 | 2967 | 0.947 | 18 | 292 | ||
21 | A" | 3115 | 2916 | 0.936 | 18 | 293 | ||
22 | A" | 3082 | 2879 | 0.934 | 18 | 294 | ||
23 | A" | 2962 | 2818 | 0.951 | 18 | 295 | ||
24 | A" | 1583 | 1459 | 0.922 | 18 | 296 | ||
25 | A" | 1562 | 1412 | 0.904 | 18 | 297 | ||
26 | A" | 1487 | 1341 | 0.902 | 18 | 298 | ||
27 | A" | 1376 | 1268 | 0.921 | 18 | 299 | ||
28 | A" | 1345 | 1211 | 0.900 | 18 | 300 | ||
29 | A" | 1291 | 1203 | 0.932 | 18 | 301 | ||
30 | A" | 1229 | 1171 | 0.953 | 18 | 302 | ||
31 | A" | 1157 | 1099 | 0.950 | 18 | 303 | ||
32 | A" | 1124 | 1023 | 0.911 | 18 | 304 | ||
33 | A" | 949 | 883 | 0.930 | 18 | 305 | ||
34 | A" | 897 | 848 | 0.945 | 18 | 306 | ||
35 | A" | 651 | 600 | 0.922 | 18 | 307 | ||
36 | A" | 7 | 65 | 9.782 | 18 | 308 | ||
C8H8 | cubane | 1 | A1g | 3187 | 2995 | 0.940 | 19 | 309 |
2 | A1g | 993 | 1002 | 1.009 | 19 | 310 | ||
3 | A2u | 3141 | 2978 | 0.948 | 19 | 311 | ||
4 | A2u | 920 | 839 | 0.912 | 19 | 312 | ||
5 | Eg | 1124 | 1083 | 0.963 | 19 | 313 | ||
6 | Eg | 919 | 912 | 0.992 | 19 | 314 | ||
7 | Eu | 1019 | 1151 | 1.129 | 19 | 315 | ||
8 | Eu | 399 | 617 | 1.545 | 19 | 316 | ||
9 | T1g | 1163 | 1130 | 0.972 | 19 | 317 | ||
10 | T1u | 3162 | 2978 | 0.942 | 19 | 318 | ||
11 | T1u | 1275 | 1230 | 0.965 | 19 | 319 | ||
12 | T1u | 835 | 853 | 1.021 | 19 | 320 | ||
13 | T2g | 3152 | 2970 | 0.942 | 19 | 321 | ||
14 | T2g | 1177 | 1182 | 1.004 | 19 | 322 | ||
15 | T2g | 796 | 821 | 1.031 | 19 | 323 | ||
16 | T2g | 577 | 665 | 1.153 | 19 | 324 | ||
17 | T2u | 1054 | 1036 | 0.982 | 19 | 325 | ||
18 | T2u | 825 | 829 | 1.005 | 19 | 326 | ||
C6H12 | Cyclohexane | 1 | A1g | 3087 | 2930 | 0.949 | 20 | 327 |
2 | A1g | 3035 | 2852 | 0.940 | 20 | 328 | ||
3 | A1g | 1577 | 1465 | 0.929 | 20 | 329 | ||
4 | A1g | 1240 | 1157 | 0.933 | 20 | 330 | ||
5 | A1g | 814 | 802 | 0.986 | 20 | 331 | ||
6 | A1g | 379 | 383 | 1.012 | 20 | 332 | ||
7 | A1u | 1407 | 1383 | 0.983 | 20 | 333 | ||
8 | A1u | 1177 | 1157 | 0.983 | 20 | 334 | ||
9 | A1u | 1122 | 1057 | 0.942 | 20 | 335 | ||
10 | A2g | 1415 | 1437 | 1.016 | 20 | 336 | ||
11 | A2g | 1109 | 1090 | 0.983 | 20 | 337 | ||
12 | A2u | 3101 | 2915 | 0.940 | 20 | 338 | ||
13 | A2u | 3034 | 2860 | 0.943 | 20 | 339 | ||
14 | A2u | 1571 | 1437 | 0.915 | 20 | 340 | ||
15 | A2u | 1075 | 1030 | 0.958 | 20 | 341 | ||
16 | A2u | 535 | 523 | 0.978 | 20 | 342 | ||
17 | Eg | 3091 | 2930 | 0.948 | 20 | 343 | ||
18 | Eg | 3034 | 2897 | 0.955 | 20 | 344 | ||
19 | Eg | 1560 | 1443 | 0.925 | 20 | 345 | ||
20 | Eg | 1419 | 1347 | 0.949 | 20 | 346 | ||
21 | Eg | 1324 | 1266 | 0.956 | 20 | 347 | ||
22 | Eg | 1072 | 1027 | 0.958 | 20 | 348 | ||
23 | Eg | 820 | 785 | 0.958 | 20 | 349 | ||
24 | Eg | 438 | 426 | 0.972 | 20 | 350 | ||
25 | Eu | 3084 | 2933 | 0.951 | 20 | 351 | ||
26 | Eu | 3033 | 2863 | 0.944 | 20 | 352 | ||
27 | Eu | 1559 | 1457 | 0.934 | 20 | 353 | ||
28 | Eu | 1438 | 1355 | 0.943 | 20 | 354 | ||
29 | Eu | 1330 | 1261 | 0.948 | 20 | 355 | ||
30 | Eu | 954 | 907 | 0.950 | 20 | 356 | ||
31 | Eu | 878 | 863 | 0.983 | 20 | 357 | ||
32 | Eu | 235 | 248 | 1.055 | 20 | 358 |
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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 |