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 | ||
0.960 ± 0.029 | 22 | 404 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
LiO | lithium oxide | 1 | Σ | 822 | 799 | 0.972 | 1 | 1 |
NaO | sodium monoxide | 1 | Σ | 486 | 2 | 2 | ||
CS | carbon monosulfide | 1 | Σ | 1199 | 1272 | 1.061 | 3 | 3 |
CF2 | Difluoromethylene | 1 | A1 | 1139 | 1225 | 1.076 | 4 | 4 |
2 | A1 | 588 | 667 | 1.134 | 4 | 5 | ||
3 | B2 | 1068 | 1114 | 1.043 | 4 | 6 | ||
HNCO | Isocyanic acid | 1 | A' | 3821 | 3538 | 0.926 | 5 | 7 |
2 | A' | 2296 | 2269 | 0.988 | 5 | 8 | ||
3 | A' | 1299 | 1327 | 1.021 | 5 | 9 | ||
4 | A' | 601 | 777 | 1.292 | 5 | 10 | ||
5 | A' | 540 | 577 | 1.069 | 5 | 11 | ||
6 | A" | 534 | 656 | 1.229 | 5 | 12 | ||
SiH2Cl2 | dichlorosilane | 1 | A1 | 2191 | 2224 | 1.015 | 6 | 13 |
2 | A1 | 901 | 954 | 1.059 | 6 | 14 | ||
3 | A1 | 448 | 527 | 1.176 | 6 | 15 | ||
4 | A1 | 159 | 188 | 1.179 | 6 | 16 | ||
5 | A2 | 665 | 710 | 1.067 | 6 | 17 | ||
6 | B1 | 2224 | 2237 | 1.006 | 6 | 18 | ||
7 | B1 | 546 | 602 | 1.102 | 6 | 19 | ||
8 | B2 | 831 | 876 | 1.054 | 6 | 20 | ||
9 | B2 | 509 | 590 | 1.159 | 6 | 21 | ||
C3H4 | cyclopropene | 1 | A1 | 3320 | 3158 | 0.951 | 7 | 22 |
2 | A1 | 3094 | 2909 | 0.940 | 7 | 23 | ||
3 | A1 | 1693 | 1653 | 0.976 | 7 | 24 | ||
4 | A1 | 1570 | 1483 | 0.944 | 7 | 25 | ||
5 | A1 | 1162 | 1110 | 0.955 | 7 | 26 | ||
6 | A1 | 944 | 905 | 0.959 | 7 | 27 | ||
7 | A2 | 1038 | 996 | 0.960 | 7 | 28 | ||
8 | A2 | 804 | 820 | 1.020 | 7 | 29 | ||
9 | B1 | 3168 | 2995 | 0.945 | 7 | 30 | ||
10 | B1 | 1132 | 1088 | 0.961 | 7 | 31 | ||
11 | B1 | 572 | 569 | 0.995 | 7 | 32 | ||
12 | B2 | 3271 | 3124 | 0.955 | 7 | 33 | ||
13 | B2 | 1146 | 1043 | 0.910 | 7 | 34 | ||
14 | B2 | 1101 | 1011 | 0.919 | 7 | 35 | ||
15 | B2 | 751 | 769 | 1.024 | 7 | 36 | ||
CH3NH2 | methyl amine | 1 | A' | 3524 | 3361 | 0.954 | 8 | 37 |
2 | A' | 3062 | 2961 | 0.967 | 8 | 38 | ||
3 | A' | 2959 | 2820 | 0.953 | 8 | 39 | ||
4 | A' | 1753 | 1623 | 0.926 | 8 | 40 | ||
5 | A' | 1550 | 1473 | 0.950 | 8 | 41 | ||
6 | A' | 1510 | 1430 | 0.947 | 8 | 42 | ||
7 | A' | 1185 | 1130 | 0.954 | 8 | 43 | ||
8 | A' | 1073 | 1044 | 0.973 | 8 | 44 | ||
9 | A' | 743 | 780 | 1.050 | 8 | 45 | ||
10 | A" | 3633 | 3427 | 0.943 | 8 | 46 | ||
11 | A" | 3106 | 2985 | 0.961 | 8 | 47 | ||
12 | A" | 1571 | 1485 | 0.945 | 8 | 48 | ||
13 | A" | 1379 | 1335 | 0.968 | 8 | 49 | ||
14 | A" | 987 | 8 | 50 | ||||
15 | A" | 314 | 268 | 0.855 | 8 | 51 | ||
SF6 | Sulfur Hexafluoride | 1 | A1g | 623 | 774 | 1.242 | 9 | 52 |
2 | Eg | 606 | 642 | 1.059 | 9 | 53 | ||
3 | T1u | 903 | 948 | 1.049 | 9 | 54 | ||
4 | T1u | 419 | 616 | 1.469 | 9 | 55 | ||
5 | T2g | 351 | 525 | 1.495 | 9 | 56 | ||
6 | T2u | 232 | 347 | 1.495 | 9 | 57 | ||
CH2CHCH3 | Propene | 1 | A' | 3208 | 3090 | 0.963 | 10 | 58 |
2 | A' | 3128 | 3013 | 0.963 | 10 | 59 | ||
3 | A' | 3115 | 2991 | 0.960 | 10 | 60 | ||
4 | A' | 3084 | 2954 | 0.958 | 10 | 61 | ||
5 | A' | 3006 | 2871 | 0.955 | 10 | 62 | ||
6 | A' | 1716 | 1650 | 0.962 | 10 | 63 | ||
7 | A' | 1555 | 1470 | 0.946 | 10 | 64 | ||
8 | A' | 1500 | 1420 | 0.947 | 10 | 65 | ||
9 | A' | 1476 | 1378 | 0.933 | 10 | 66 | ||
10 | A' | 1362 | 1297 | 0.952 | 10 | 67 | ||
11 | A' | 1223 | 1171 | 0.957 | 10 | 68 | ||
12 | A' | 985 | 963 | 0.977 | 10 | 69 | ||
13 | A' | 933 | 920 | 0.986 | 10 | 70 | ||
14 | A' | 434 | 428 | 0.986 | 10 | 71 | ||
15 | A" | 3067 | 2954 | 0.963 | 10 | 72 | ||
16 | A" | 1536 | 1443 | 0.939 | 10 | 73 | ||
17 | A" | 1114 | 1045 | 0.938 | 10 | 74 | ||
18 | A" | 1016 | 991 | 0.976 | 10 | 75 | ||
19 | A" | 937 | 912 | 0.973 | 10 | 76 | ||
20 | A" | 587 | 578 | 0.984 | 10 | 77 | ||
21 | A" | 184 | 174 | 0.945 | 10 | 78 | ||
CH3CH2NH2 | Ethylamine | 1 | A' | 3504 | 3345 | 0.955 | 11 | 79 |
2 | A' | 3086 | 2985 | 0.967 | 11 | 80 | ||
3 | A' | 3027 | 2840 | 0.938 | 11 | 81 | ||
4 | A' | 3007 | 2860 | 0.951 | 11 | 82 | ||
5 | A' | 1748 | 1622 | 0.928 | 11 | 83 | ||
6 | A' | 1556 | 1487 | 0.956 | 11 | 84 | ||
7 | A' | 1542 | 1465 | 0.950 | 11 | 85 | ||
8 | A' | 1465 | 1378 | 0.940 | 11 | 86 | ||
9 | A' | 1425 | 1397 | 0.980 | 11 | 87 | ||
10 | A' | 1174 | 1016 | 0.866 | 11 | 88 | ||
11 | A' | 1076 | 1086 | 1.009 | 11 | 89 | ||
12 | A' | 904 | 892 | 0.986 | 11 | 90 | ||
13 | A' | 757 | 773 | 1.021 | 11 | 91 | ||
14 | A' | 407 | 403 | 0.990 | 11 | 92 | ||
15 | A" | 3614 | 3412 | 0.944 | 11 | 93 | ||
16 | A" | 3090 | 2924 | 0.946 | 11 | 94 | ||
17 | A" | 3061 | 2906 | 0.949 | 11 | 95 | ||
18 | A" | 1549 | 1455 | 0.939 | 11 | 96 | ||
19 | A" | 1408 | 1238 | 0.879 | 11 | 97 | ||
20 | A" | 1314 | 1293 | 0.984 | 11 | 98 | ||
21 | A" | 1026 | 1117 | 1.088 | 11 | 99 | ||
22 | A" | 790 | 816 | 1.033 | 11 | 100 | ||
23 | A" | 297 | 259 | 0.873 | 11 | 101 | ||
24 | A" | 261 | 218 | 0.834 | 11 | 102 | ||
C4H4N2 | Pyrazine | 1 | Ag | 3210 | 3055 | 0.952 | 12 | 103 |
2 | Ag | 1607 | 1580 | 0.983 | 12 | 104 | ||
3 | Ag | 1268 | 1233 | 0.972 | 12 | 105 | ||
4 | Ag | 1019 | 1016 | 0.997 | 12 | 106 | ||
5 | Ag | 621 | 602 | 0.970 | 12 | 107 | ||
6 | Au | 952 | 960 | 1.008 | 12 | 108 | ||
7 | Au | 356 | 350 | 0.982 | 12 | 109 | ||
8 | B1g | 928 | 927 | 0.999 | 12 | 110 | ||
9 | B1u | 3187 | 3012 | 0.945 | 12 | 111 | ||
10 | B1u | 1514 | 1483 | 0.980 | 12 | 112 | ||
11 | B1u | 1159 | 1130 | 0.975 | 12 | 113 | ||
12 | B1u | 1029 | 1018 | 0.989 | 12 | 114 | ||
13 | B2g | 935 | 983 | 1.051 | 12 | 115 | ||
14 | B2g | 739 | 756 | 1.023 | 12 | 116 | ||
15 | B2u | 3201 | 3069 | 0.959 | 12 | 117 | ||
16 | B2u | 1444 | 1411 | 0.977 | 12 | 118 | ||
17 | B2u | 1115 | 1149 | 1.030 | 12 | 119 | ||
18 | B2u | 1076 | 1063 | 0.988 | 12 | 120 | ||
19 | B3g | 3183 | 3040 | 0.955 | 12 | 121 | ||
20 | B3g | 1544 | 1525 | 0.987 | 12 | 122 | ||
21 | B3g | 1386 | 1346 | 0.971 | 12 | 123 | ||
22 | B3g | 717 | 704 | 0.982 | 12 | 124 | ||
23 | B3u | 788 | 785 | 0.996 | 12 | 125 | ||
24 | B3u | 432 | 418 | 0.968 | 12 | 126 | ||
CH3CH2CHO | Propanal | 1 | A' | 3108 | 2981 | 0.959 | 13 | 127 |
2 | A' | 3034 | 2904 | 0.957 | 13 | 128 | ||
3 | A' | 3005 | 2895 | 0.963 | 13 | 129 | ||
4 | A' | 2973 | 2809 | 0.945 | 13 | 130 | ||
5 | A' | 1731 | 1743 | 1.007 | 13 | 131 | ||
6 | A' | 1553 | 1460 | 0.940 | 13 | 132 | ||
7 | A' | 1531 | 1416 | 0.925 | 13 | 133 | ||
8 | A' | 1482 | 1390 | 0.938 | 13 | 134 | ||
9 | A' | 1454 | 1376 | 0.946 | 13 | 135 | ||
10 | A' | 1405 | 1335 | 0.950 | 13 | 136 | ||
11 | A' | 1134 | 1093 | 0.964 | 13 | 137 | ||
12 | A' | 1045 | 993 | 0.950 | 13 | 138 | ||
13 | A' | 870 | 848 | 0.975 | 13 | 139 | ||
14 | A' | 680 | 668 | 0.983 | 13 | 140 | ||
15 | A' | 270 | 271 | 1.004 | 13 | 141 | ||
16 | A" | 3115 | 2992 | 0.961 | 13 | 142 | ||
17 | A" | 3032 | 2942 | 0.970 | 13 | 143 | ||
18 | A" | 1551 | 1451 | 0.936 | 13 | 144 | ||
19 | A" | 1315 | 1250 | 0.951 | 13 | 145 | ||
20 | A" | 1185 | 1118 | 0.943 | 13 | 146 | ||
21 | A" | 924 | 892 | 0.965 | 13 | 147 | ||
22 | A" | 721 | 660 | 0.915 | 13 | 148 | ||
23 | A" | 226 | 220 | 0.975 | 13 | 149 | ||
24 | A" | 131 | 135 | 1.028 | 13 | 150 | ||
CH3SSCH3 | Disulfide, dimethyl | 1 | A | 3175 | 2990 | 0.942 | 14 | 151 |
2 | A | 3157 | 2983 | 0.945 | 14 | 152 | ||
3 | A | 3060 | 2913 | 0.952 | 14 | 153 | ||
4 | A | 1525 | 1426 | 0.935 | 14 | 154 | ||
5 | A | 1512 | 1419 | 0.939 | 14 | 155 | ||
6 | A | 1415 | 1311 | 0.927 | 14 | 156 | ||
7 | A | 1008 | 955 | 0.947 | 14 | 157 | ||
8 | A | 1004 | 949 | 0.945 | 14 | 158 | ||
9 | A | 655 | 694 | 1.059 | 14 | 159 | ||
10 | A | 405 | 509 | 1.258 | 14 | 160 | ||
11 | A | 198 | 240 | 1.210 | 14 | 161 | ||
12 | A | 134 | 134 | 0.998 | 14 | 162 | ||
13 | A | 75 | 117 | 1.568 | 14 | 163 | ||
14 | B | 3175 | 2990 | 0.942 | 14 | 164 | ||
15 | B | 3157 | 2983 | 0.945 | 14 | 165 | ||
16 | B | 3060 | 2915 | 0.953 | 14 | 166 | ||
17 | B | 1528 | 1430 | 0.936 | 14 | 167 | ||
18 | B | 1507 | 1415 | 0.939 | 14 | 168 | ||
19 | B | 1410 | 1303 | 0.924 | 14 | 169 | ||
20 | B | 1007 | 955 | 0.949 | 14 | 170 | ||
21 | B | 1004 | 949 | 0.945 | 14 | 171 | ||
22 | B | 652 | 691 | 1.059 | 14 | 172 | ||
23 | B | 227 | 274 | 1.206 | 14 | 173 | ||
24 | B | 145 | 134 | 0.923 | 14 | 174 | ||
C5H6 | 1,3-Cyclopentadiene | 1 | A1 | 3222 | 3091 | 0.959 | 15 | 175 |
2 | A1 | 3191 | 3075 | 0.964 | 15 | 176 | ||
3 | A1 | 3020 | 2886 | 0.956 | 15 | 177 | ||
4 | A1 | 1579 | 1500 | 0.950 | 15 | 178 | ||
5 | A1 | 1508 | 1378 | 0.914 | 15 | 179 | ||
6 | A1 | 1415 | 1365 | 0.965 | 15 | 180 | ||
7 | A1 | 1160 | 1106 | 0.953 | 15 | 181 | ||
8 | A1 | 1001 | 994 | 0.993 | 15 | 182 | ||
9 | A1 | 921 | 915 | 0.994 | 15 | 183 | ||
10 | A1 | 828 | 802 | 0.968 | 15 | 184 | ||
11 | A2 | 1157 | 1100 | 0.951 | 15 | 185 | ||
12 | A2 | 870 | 941 | 1.082 | 15 | 186 | ||
13 | A2 | 707 | 700 | 0.990 | 15 | 187 | ||
14 | A2 | 508 | 516 | 1.017 | 15 | 188 | ||
15 | B1 | 3054 | 2900 | 0.949 | 15 | 189 | ||
16 | B1 | 986 | 925 | 0.938 | 15 | 190 | ||
17 | B1 | 904 | 891 | 0.986 | 15 | 191 | ||
18 | B1 | 668 | 664 | 0.994 | 15 | 192 | ||
19 | B1 | 359 | 350 | 0.975 | 15 | 193 | ||
20 | B2 | 3210 | 3105 | 0.967 | 15 | 194 | ||
21 | B2 | 3181 | 3043 | 0.957 | 15 | 195 | ||
22 | B2 | 1646 | 1580 | 0.960 | 15 | 196 | ||
23 | B2 | 1349 | 1292 | 0.958 | 15 | 197 | ||
24 | B2 | 1306 | 1239 | 0.949 | 15 | 198 | ||
25 | B2 | 1149 | 1090 | 0.949 | 15 | 199 | ||
26 | B2 | 985 | 959 | 0.973 | 15 | 200 | ||
27 | B2 | 832 | 805 | 0.967 | 15 | 201 | ||
CH3COOCH3 | methyl acetate | 1 | A' | 3174 | 3035 | 0.956 | 16 | 202 |
2 | A' | 3156 | 3031 | 0.960 | 16 | 203 | ||
3 | A' | 3053 | 2966 | 0.971 | 16 | 204 | ||
4 | A' | 3049 | 2964 | 0.972 | 16 | 205 | ||
5 | A' | 1762 | 1771 | 1.005 | 16 | 206 | ||
6 | A' | 1551 | 1460 | 0.941 | 16 | 207 | ||
7 | A' | 1537 | 1440 | 0.937 | 16 | 208 | ||
8 | A' | 1502 | 1430 | 0.952 | 16 | 209 | ||
9 | A' | 1467 | 1375 | 0.937 | 16 | 210 | ||
10 | A' | 1302 | 1248 | 0.958 | 16 | 211 | ||
11 | A' | 1211 | 1159 | 0.957 | 16 | 212 | ||
12 | A' | 1089 | 1060 | 0.973 | 16 | 213 | ||
13 | A' | 995 | 980 | 0.985 | 16 | 214 | ||
14 | A' | 827 | 844 | 1.020 | 16 | 215 | ||
15 | A' | 644 | 639 | 0.992 | 16 | 216 | ||
16 | A' | 422 | 429 | 1.017 | 16 | 217 | ||
17 | A' | 274 | 303 | 1.106 | 16 | 218 | ||
18 | A" | 3134 | 3005 | 0.959 | 16 | 219 | ||
19 | A" | 3122 | 2994 | 0.959 | 16 | 220 | ||
20 | A" | 1538 | 1460 | 0.950 | 16 | 221 | ||
21 | A" | 1531 | 1430 | 0.934 | 16 | 222 | ||
22 | A" | 1176 | 1187 | 1.009 | 16 | 223 | ||
23 | A" | 1111 | 1036 | 0.933 | 16 | 224 | ||
24 | A" | 586 | 607 | 1.036 | 16 | 225 | ||
25 | A" | 171 | 187 | 1.092 | 16 | 226 | ||
26 | A" | 128 | 136 | 1.065 | 16 | 227 | ||
27 | A" | 92 | 110 | 1.197 | 16 | 228 | ||
C5H8 | Cyclopentene | 1 | A' | 3195 | 3066 | 0.960 | 17 | 229 |
2 | A' | 3089 | 2958 | 0.958 | 17 | 230 | ||
3 | A' | 3054 | 2916 | 0.955 | 17 | 231 | ||
4 | A' | 3035 | 2902 | 0.956 | 17 | 232 | ||
5 | A' | 3010 | 2852 | 0.947 | 17 | 233 | ||
6 | A' | 1687 | 1616 | 0.958 | 17 | 234 | ||
7 | A' | 1568 | 1467 | 0.935 | 17 | 235 | ||
8 | A' | 1548 | 1449 | 0.936 | 17 | 236 | ||
9 | A' | 1366 | 1302 | 0.953 | 17 | 237 | ||
10 | A' | 1261 | 1284 | 1.018 | 17 | 238 | ||
11 | A' | 1168 | 1213 | 1.039 | 17 | 239 | ||
12 | A' | 1107 | 1048 | 0.947 | 17 | 240 | ||
13 | A' | 984 | 964 | 0.980 | 17 | 241 | ||
14 | A' | 900 | 962 | 1.069 | 17 | 242 | ||
15 | A' | 832 | 904 | 1.087 | 17 | 243 | ||
16 | A' | 723 | 692 | 0.958 | 17 | 244 | ||
17 | A' | 648 | 603 | 0.931 | 17 | 245 | ||
18 | A' | 106 | 254 | 2.390 | 17 | 246 | ||
19 | A" | 3165 | 3039 | 0.960 | 17 | 247 | ||
20 | A" | 3051 | 2967 | 0.973 | 17 | 248 | ||
21 | A" | 3010 | 2927 | 0.972 | 17 | 249 | ||
22 | A" | 1558 | 1467 | 0.942 | 17 | 250 | ||
23 | A" | 1407 | 1432 | 1.018 | 17 | 251 | ||
24 | A" | 1367 | 1356 | 0.992 | 17 | 252 | ||
25 | A" | 1343 | 1302 | 0.969 | 17 | 253 | ||
26 | A" | 1257 | 1297 | 1.032 | 17 | 254 | ||
27 | A" | 1185 | 1207 | 1.018 | 17 | 255 | ||
28 | A" | 1060 | 1113 | 1.050 | 17 | 256 | ||
29 | A" | 965 | 1082 | 1.121 | 17 | 257 | ||
30 | A" | 927 | 937 | 1.010 | 17 | 258 | ||
31 | A" | 910 | 800 | 0.879 | 17 | 259 | ||
32 | A" | 791 | 702 | 0.887 | 17 | 260 | ||
33 | A" | 387 | 387 | 1.000 | 17 | 261 | ||
C5H8 | 1,4-Pentadiene | 1 | A | 3207 | 3080 | 0.961 | 18 | 262 |
2 | A | 3129 | 3012 | 0.963 | 18 | 263 | ||
3 | A | 3114 | 3012 | 0.967 | 18 | 264 | ||
4 | A | 2987 | 2900 | 0.971 | 18 | 265 | ||
5 | A | 1714 | 1644 | 0.959 | 18 | 266 | ||
6 | A | 1534 | 1433 | 0.934 | 18 | 267 | ||
7 | A | 1498 | 1413 | 0.943 | 18 | 268 | ||
8 | A | 1353 | 1295 | 0.957 | 18 | 269 | ||
9 | A | 1289 | 1263 | 0.980 | 18 | 270 | ||
10 | A | 1111 | 1120 | 1.008 | 18 | 271 | ||
11 | A | 1013 | 995 | 0.983 | 18 | 272 | ||
12 | A | 944 | 918 | 0.972 | 18 | 273 | ||
13 | A | 922 | 876 | 0.950 | 18 | 274 | ||
14 | A | 670 | 562 | 0.838 | 18 | 275 | ||
15 | A | 379 | 421 | 1.110 | 18 | 276 | ||
16 | A | 297 | 137 | 0.461 | 18 | 277 | ||
17 | A | 83 | 102 | 1.223 | 18 | 278 | ||
C4H9N | Pyrrolidine | 1 | A' | 3538 | 3356 | 0.949 | 19 | 279 |
2 | A' | 3103 | 2975 | 0.959 | 19 | 280 | ||
3 | A' | 3076 | 2927 | 0.952 | 19 | 281 | ||
4 | A' | 3051 | 2889 | 0.947 | 19 | 282 | ||
5 | A' | 2930 | 2824 | 0.964 | 19 | 283 | ||
6 | A' | 1583 | 1484 | 0.938 | 19 | 284 | ||
7 | A' | 1562 | 1447 | 0.926 | 19 | 285 | ||
8 | A' | 1430 | 1292 | 0.903 | 19 | 286 | ||
9 | A' | 1351 | 1273 | 0.942 | 19 | 287 | ||
10 | A' | 1261 | 1228 | 0.974 | 19 | 288 | ||
11 | A' | 1245 | 1181 | 0.949 | 19 | 289 | ||
12 | A' | 1093 | 974 | 0.891 | 19 | 290 | ||
13 | A' | 1020 | 920 | 0.902 | 19 | 291 | ||
14 | A' | 946 | 901 | 0.952 | 19 | 292 | ||
15 | A' | 899 | 871 | 0.969 | 19 | 293 | ||
16 | A' | 854 | 832 | 0.974 | 19 | 294 | ||
17 | A' | 766 | 789 | 1.030 | 19 | 295 | ||
18 | A' | 568 | 579 | 1.019 | 19 | 296 | ||
19 | A' | 260 | 299 | 1.150 | 19 | 297 | ||
20 | A" | 3083 | 2967 | 0.962 | 19 | 298 | ||
21 | A" | 3068 | 2916 | 0.950 | 19 | 299 | ||
22 | A" | 3040 | 2879 | 0.947 | 19 | 300 | ||
23 | A" | 2926 | 2818 | 0.963 | 19 | 301 | ||
24 | A" | 1569 | 1459 | 0.930 | 19 | 302 | ||
25 | A" | 1547 | 1412 | 0.913 | 19 | 303 | ||
26 | A" | 1491 | 1341 | 0.899 | 19 | 304 | ||
27 | A" | 1369 | 1268 | 0.926 | 19 | 305 | ||
28 | A" | 1339 | 1211 | 0.904 | 19 | 306 | ||
29 | A" | 1282 | 1203 | 0.938 | 19 | 307 | ||
30 | A" | 1224 | 1171 | 0.957 | 19 | 308 | ||
31 | A" | 1153 | 1099 | 0.953 | 19 | 309 | ||
32 | A" | 1124 | 1023 | 0.910 | 19 | 310 | ||
33 | A" | 942 | 883 | 0.937 | 19 | 311 | ||
34 | A" | 890 | 848 | 0.953 | 19 | 312 | ||
35 | A" | 652 | 600 | 0.920 | 19 | 313 | ||
36 | A" | 13 | 65 | 5.189 | 19 | 314 | ||
C8H8 | cubane | 1 | A1g | 3156 | 2995 | 0.949 | 20 | 315 |
2 | A1g | 995 | 1002 | 1.007 | 20 | 316 | ||
3 | A2u | 3112 | 2978 | 0.957 | 20 | 317 | ||
4 | A2u | 959 | 839 | 0.875 | 20 | 318 | ||
5 | Eg | 1122 | 1083 | 0.965 | 20 | 319 | ||
6 | Eg | 913 | 912 | 0.999 | 20 | 320 | ||
7 | Eu | 1051 | 1151 | 1.095 | 20 | 321 | ||
8 | Eu | 483 | 617 | 1.277 | 20 | 322 | ||
9 | T1g | 1164 | 1130 | 0.971 | 20 | 323 | ||
10 | T1u | 3131 | 2978 | 0.951 | 20 | 324 | ||
11 | T1u | 1270 | 1230 | 0.969 | 20 | 325 | ||
12 | T1u | 838 | 853 | 1.018 | 20 | 326 | ||
13 | T2g | 3121 | 2970 | 0.952 | 20 | 327 | ||
14 | T2g | 1188 | 1182 | 0.995 | 20 | 328 | ||
15 | T2g | 807 | 821 | 1.018 | 20 | 329 | ||
16 | T2g | 608 | 665 | 1.093 | 20 | 330 | ||
17 | T2u | 1062 | 1036 | 0.975 | 20 | 331 | ||
18 | T2u | 826 | 829 | 1.003 | 20 | 332 |
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 |