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 ± 0.048 | 52 | 432 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
H2 | Hydrogen diatomic | 1 | Σg | 4399 | 4161 | 0.946 | 1 | 1 |
LiH | Lithium Hydride | 1 | Σ | 1321 | 1360 | 1.030 | 2 | 2 |
NaH | sodium hydride | 1 | Σ | 1065 | 1133 | 1.064 | 3 | 3 |
BeH | beryllium monohydride | 1 | Σ | 1993 | 1987 | 0.997 | 4 | 4 |
MgH | magnesium monohydride | 1 | Σ | 1410 | 1432 | 1.016 | 5 | 5 |
BH | Boron monohydride | 1 | Σ | 2239 | 2269 | 1.014 | 6 | 6 |
AlH | aluminum monohydride | 1 | Σ | 1567 | 1625 | 1.037 | 7 | 7 |
CH | Methylidyne | 1 | Σ | 2617 | 2733 | 1.044 | 8 | 8 |
1 | Σ | 3139 | 8 | 9 | ||||
SiH | Silylidyne | 1 | Σ | 1856 | 1971 | 1.062 | 9 | 10 |
NH | Imidogen | 1 | Σ | 2920 | 3126 | 1.070 | 10 | 11 |
PH | phosphorus monohydride | 1 | Σ | 2104 | 2276 | 1.082 | 11 | 12 |
1 | Σ | 2084 | 2319 | 1.113 | 11 | 13 | ||
OH | Hydroxyl radical | 1 | Σ | 3278 | 3570 | 1.089 | 12 | 14 |
LiO | lithium oxide | 1 | Σ | 900 | 799 | 0.888 | 13 | 15 |
NaO | sodium monoxide | 1 | Σ | 501 | 14 | 16 | ||
HS | Mercapto radical | 1 | Σ | 2351 | 2599 | 1.105 | 15 | 17 |
CS | carbon monosulfide | 1 | Σ | 1183 | 1272 | 1.075 | 16 | 18 |
HF | Hydrogen fluoride | 1 | Σ | 3715 | 3961 | 1.066 | 17 | 19 |
HCl | Hydrogen chloride | 1 | Σ | 2601 | 2886 | 1.110 | 18 | 20 |
BeH2 | beryllium dihydride | 2 | Σu | 2224 | 2159 | 0.971 | 19 | 21 |
3 | Πu | 718 | 698 | 0.972 | 19 | 22 | ||
MgH2 | magnesium dihydride | 2 | Σu | 1577 | 1572 | 0.997 | 20 | 23 |
3 | Πu | 477 | 440 | 0.922 | 20 | 24 | ||
BH2 | boron dihydride | 2 | A1 | 1038 | 954 | 0.919 | 21 | 25 |
AlH2 | aluminum dihydride | 1 | A1 | 1774 | 1770 | 0.998 | 22 | 26 |
2 | A1 | 732 | 760 | 1.038 | 22 | 27 | ||
3 | B2 | 1816 | 1807 | 0.995 | 22 | 28 | ||
SiH2 | silicon dihydride | 1 | A1 | 1897 | 1996 | 1.052 | 23 | 29 |
2 | A1 | 990 | 999 | 1.009 | 23 | 30 | ||
3 | B2 | 1904 | 1993 | 1.047 | 23 | 31 | ||
PH2 | Phosphino radical | 1 | A1 | 2143 | 2310 | 1.078 | 24 | 32 |
2 | A1 | 1107 | 1102 | 0.996 | 24 | 33 | ||
H2O | Water | 1 | A1 | 3467 | 3657 | 1.055 | 25 | 34 |
2 | A1 | 1732 | 1595 | 0.921 | 25 | 35 | ||
3 | B2 | 3608 | 3756 | 1.041 | 25 | 36 | ||
H2S | Hydrogen sulfide | 1 | A1 | 2399 | 2615 | 1.090 | 26 | 37 |
2 | A1 | 1206 | 1183 | 0.981 | 26 | 38 | ||
3 | B2 | 2424 | 2626 | 1.083 | 26 | 39 | ||
CF2 | Difluoromethylene | 1 | A1 | 1236 | 1225 | 0.991 | 27 | 40 |
2 | A1 | 624 | 667 | 1.069 | 27 | 41 | ||
3 | B2 | 1189 | 1114 | 0.937 | 27 | 42 | ||
BH3 | boron trihydride | 2 | A2" | 1155 | 1148 | 0.994 | 28 | 43 |
3 | E' | 2698 | 2602 | 0.964 | 28 | 44 | ||
4 | E' | 1221 | 1197 | 0.980 | 28 | 45 | ||
AlH3 | aluminum trihydride | 1 | A1' | 1857 | 1900 | 1.023 | 29 | 46 |
2 | A2" | 690 | 698 | 1.011 | 29 | 47 | ||
3 | E' | 1878 | 1883 | 1.003 | 29 | 48 | ||
4 | E' | 755 | 783 | 1.037 | 29 | 49 | ||
SiH3 | Silyl radical | 1 | A1 | 2129 | 2136 | 1.003 | 30 | 50 |
2 | A1 | 713 | 728 | 1.021 | 30 | 51 | ||
3 | E | 2167 | 2185 | 1.009 | 30 | 52 | ||
4 | E | 916 | 922 | 1.007 | 30 | 53 | ||
NH3 | Ammonia | 1 | A1 | 3384 | 3337 | 0.986 | 31 | 54 |
2 | A1 | 973 | 950 | 0.977 | 31 | 55 | ||
3 | E | 3526 | 3444 | 0.977 | 31 | 56 | ||
4 | E | 1787 | 1627 | 0.911 | 31 | 57 | ||
PH3 | Phosphine | 1 | A1 | 2200 | 2323 | 1.056 | 32 | 58 |
2 | A1 | 1020 | 992 | 0.972 | 32 | 59 | ||
3 | E | 2206 | 2328 | 1.055 | 32 | 60 | ||
4 | E | 1133 | 1118 | 0.986 | 32 | 61 | ||
HNCO | Isocyanic acid | 1 | A' | 3766 | 3538 | 0.940 | 33 | 62 |
2 | A' | 2372 | 2269 | 0.956 | 33 | 63 | ||
3 | A' | 1330 | 1327 | 0.998 | 33 | 64 | ||
4 | A' | 598 | 777 | 1.298 | 33 | 65 | ||
5 | A' | 519 | 577 | 1.113 | 33 | 66 | ||
6 | A" | 573 | 656 | 1.146 | 33 | 67 | ||
CH4 | Methane | 1 | A1 | 3034 | 2917 | 0.961 | 34 | 68 |
2 | E | 1642 | 1534 | 0.934 | 34 | 69 | ||
3 | T2 | 3134 | 3019 | 0.963 | 34 | 70 | ||
4 | T2 | 1437 | 1306 | 0.909 | 34 | 71 | ||
SiH4 | Silane | 1 | A1 | 2149 | 2187 | 1.018 | 35 | 72 |
2 | E | 958 | 975 | 1.018 | 35 | 73 | ||
3 | T2 | 2160 | 2191 | 1.014 | 35 | 74 | ||
4 | T2 | 889 | 914 | 1.028 | 35 | 75 | ||
SiH2Cl2 | dichlorosilane | 1 | A1 | 2231 | 2224 | 0.997 | 36 | 76 |
2 | A1 | 919 | 954 | 1.038 | 36 | 77 | ||
3 | A1 | 442 | 527 | 1.193 | 36 | 78 | ||
4 | A1 | 166 | 188 | 1.130 | 36 | 79 | ||
5 | A2 | 699 | 710 | 1.016 | 36 | 80 | ||
6 | B1 | 2258 | 2237 | 0.991 | 36 | 81 | ||
7 | B1 | 548 | 602 | 1.098 | 36 | 82 | ||
8 | B2 | 855 | 876 | 1.025 | 36 | 83 | ||
9 | B2 | 502 | 590 | 1.176 | 36 | 84 | ||
C3H4 | cyclopropene | 1 | A1 | 3329 | 3158 | 0.949 | 37 | 85 |
2 | A1 | 3118 | 2909 | 0.933 | 37 | 86 | ||
3 | A1 | 1677 | 1653 | 0.986 | 37 | 87 | ||
4 | A1 | 1573 | 1483 | 0.943 | 37 | 88 | ||
5 | A1 | 1130 | 1110 | 0.982 | 37 | 89 | ||
6 | A1 | 927 | 905 | 0.976 | 37 | 90 | ||
7 | A2 | 1051 | 996 | 0.948 | 37 | 91 | ||
8 | A2 | 855 | 820 | 0.959 | 37 | 92 | ||
9 | B1 | 3198 | 2995 | 0.936 | 37 | 93 | ||
10 | B1 | 1121 | 1088 | 0.970 | 37 | 94 | ||
11 | B1 | 626 | 569 | 0.908 | 37 | 95 | ||
12 | B2 | 3280 | 3124 | 0.953 | 37 | 96 | ||
13 | B2 | 1134 | 1043 | 0.920 | 37 | 97 | ||
14 | B2 | 1103 | 1011 | 0.916 | 37 | 98 | ||
15 | B2 | 714 | 769 | 1.077 | 37 | 99 | ||
CH3NH2 | methyl amine | 1 | A' | 3395 | 3361 | 0.990 | 38 | 100 |
2 | A' | 3069 | 2961 | 0.965 | 38 | 101 | ||
3 | A' | 2968 | 2820 | 0.950 | 38 | 102 | ||
4 | A' | 1759 | 1623 | 0.923 | 38 | 103 | ||
5 | A' | 1582 | 1473 | 0.931 | 38 | 104 | ||
6 | A' | 1513 | 1430 | 0.945 | 38 | 105 | ||
7 | A' | 1195 | 1130 | 0.945 | 38 | 106 | ||
8 | A' | 1033 | 1044 | 1.011 | 38 | 107 | ||
9 | A' | 807 | 780 | 0.967 | 38 | 108 | ||
10 | A" | 3485 | 3427 | 0.983 | 38 | 109 | ||
11 | A" | 3107 | 2985 | 0.961 | 38 | 110 | ||
12 | A" | 1604 | 1485 | 0.926 | 38 | 111 | ||
13 | A" | 1390 | 1335 | 0.960 | 38 | 112 | ||
14 | A" | 995 | 38 | 113 | ||||
15 | A" | 333 | 268 | 0.805 | 38 | 114 | ||
SF6 | Sulfur Hexafluoride | 1 | A1g | 718 | 774 | 1.077 | 39 | 115 |
2 | Eg | 709 | 642 | 0.906 | 39 | 116 | ||
3 | T1u | 1043 | 948 | 0.909 | 39 | 117 | ||
4 | T1u | 488 | 616 | 1.262 | 39 | 118 | ||
5 | T2g | 412 | 525 | 1.273 | 39 | 119 | ||
6 | T2u | 271 | 347 | 1.280 | 39 | 120 | ||
CH2CHCH3 | Propene | 1 | A' | 3204 | 3090 | 0.964 | 40 | 121 |
2 | A' | 3134 | 3013 | 0.961 | 40 | 122 | ||
3 | A' | 3123 | 2991 | 0.958 | 40 | 123 | ||
4 | A' | 3096 | 2954 | 0.954 | 40 | 124 | ||
5 | A' | 3028 | 2871 | 0.948 | 40 | 125 | ||
6 | A' | 1708 | 1650 | 0.966 | 40 | 126 | ||
7 | A' | 1580 | 1470 | 0.930 | 40 | 127 | ||
8 | A' | 1515 | 1420 | 0.937 | 40 | 128 | ||
9 | A' | 1481 | 1378 | 0.931 | 40 | 129 | ||
10 | A' | 1373 | 1297 | 0.945 | 40 | 130 | ||
11 | A' | 1223 | 1171 | 0.957 | 40 | 131 | ||
12 | A' | 1001 | 963 | 0.962 | 40 | 132 | ||
13 | A' | 900 | 920 | 1.022 | 40 | 133 | ||
14 | A' | 441 | 428 | 0.972 | 40 | 134 | ||
15 | A" | 3082 | 2954 | 0.959 | 40 | 135 | ||
16 | A" | 1567 | 1443 | 0.921 | 40 | 136 | ||
17 | A" | 1122 | 1045 | 0.931 | 40 | 137 | ||
18 | A" | 1028 | 991 | 0.964 | 40 | 138 | ||
19 | A" | 955 | 912 | 0.955 | 40 | 139 | ||
20 | A" | 588 | 578 | 0.983 | 40 | 140 | ||
21 | A" | 182 | 174 | 0.956 | 40 | 141 | ||
CH3CH2NH2 | Ethylamine | 1 | A' | 3378 | 3345 | 0.990 | 41 | 142 |
2 | A' | 3100 | 2985 | 0.963 | 41 | 143 | ||
3 | A' | 3051 | 2840 | 0.931 | 41 | 144 | ||
4 | A' | 3029 | 2860 | 0.944 | 41 | 145 | ||
5 | A' | 1755 | 1622 | 0.924 | 41 | 146 | ||
6 | A' | 1582 | 1487 | 0.940 | 41 | 147 | ||
7 | A' | 1566 | 1465 | 0.935 | 41 | 148 | ||
8 | A' | 1471 | 1378 | 0.937 | 41 | 149 | ||
9 | A' | 1417 | 1397 | 0.986 | 41 | 150 | ||
10 | A' | 1178 | 1016 | 0.862 | 41 | 151 | ||
11 | A' | 1030 | 1086 | 1.054 | 41 | 152 | ||
12 | A' | 909 | 892 | 0.981 | 41 | 153 | ||
13 | A' | 806 | 773 | 0.960 | 41 | 154 | ||
14 | A' | 396 | 403 | 1.018 | 41 | 155 | ||
15 | A" | 3469 | 3412 | 0.984 | 41 | 156 | ||
16 | A" | 3105 | 2924 | 0.942 | 41 | 157 | ||
17 | A" | 3079 | 2906 | 0.944 | 41 | 158 | ||
18 | A" | 1579 | 1455 | 0.921 | 41 | 159 | ||
19 | A" | 1423 | 1238 | 0.870 | 41 | 160 | ||
20 | A" | 1323 | 1293 | 0.978 | 41 | 161 | ||
21 | A" | 1040 | 1117 | 1.074 | 41 | 162 | ||
22 | A" | 793 | 816 | 1.028 | 41 | 163 | ||
23 | A" | 315 | 259 | 0.823 | 41 | 164 | ||
24 | A" | 260 | 218 | 0.838 | 41 | 165 | ||
C4H4N2 | Pyrazine | 1 | Ag | 3205 | 3055 | 0.953 | 42 | 166 |
2 | Ag | 1571 | 1580 | 1.005 | 42 | 167 | ||
3 | Ag | 1272 | 1233 | 0.969 | 42 | 168 | ||
4 | Ag | 1006 | 1016 | 1.010 | 42 | 169 | ||
5 | Ag | 631 | 602 | 0.954 | 42 | 170 | ||
6 | Au | 1021 | 960 | 0.941 | 42 | 171 | ||
7 | Au | 370 | 350 | 0.945 | 42 | 172 | ||
8 | B1g | 963 | 927 | 0.963 | 42 | 173 | ||
9 | B1u | 3180 | 3012 | 0.947 | 42 | 174 | ||
10 | B1u | 1516 | 1483 | 0.978 | 42 | 175 | ||
11 | B1u | 1166 | 1130 | 0.969 | 42 | 176 | ||
12 | B1u | 1016 | 1018 | 1.002 | 42 | 177 | ||
13 | B2g | 1010 | 983 | 0.973 | 42 | 178 | ||
14 | B2g | 787 | 756 | 0.960 | 42 | 179 | ||
15 | B2u | 3196 | 3069 | 0.960 | 42 | 180 | ||
16 | B2u | 1447 | 1411 | 0.975 | 42 | 181 | ||
17 | B2u | 1098 | 1149 | 1.046 | 42 | 182 | ||
18 | B2u | 989 | 1063 | 1.074 | 42 | 183 | ||
19 | B3g | 3176 | 3040 | 0.957 | 42 | 184 | ||
20 | B3g | 1499 | 1525 | 1.018 | 42 | 185 | ||
21 | B3g | 1396 | 1346 | 0.964 | 42 | 186 | ||
22 | B3g | 729 | 704 | 0.965 | 42 | 187 | ||
23 | B3u | 819 | 785 | 0.959 | 42 | 188 | ||
24 | B3u | 446 | 418 | 0.938 | 42 | 189 | ||
CH3CH2CHO | Propanal | 1 | A' | 3122 | 2981 | 0.955 | 43 | 190 |
2 | A' | 3056 | 2904 | 0.950 | 43 | 191 | ||
3 | A' | 3034 | 2895 | 0.954 | 43 | 192 | ||
4 | A' | 2945 | 2809 | 0.954 | 43 | 193 | ||
5 | A' | 1725 | 1743 | 1.010 | 43 | 194 | ||
6 | A' | 1580 | 1460 | 0.924 | 43 | 195 | ||
7 | A' | 1545 | 1416 | 0.916 | 43 | 196 | ||
8 | A' | 1490 | 1390 | 0.933 | 43 | 197 | ||
9 | A' | 1462 | 1376 | 0.941 | 43 | 198 | ||
10 | A' | 1388 | 1335 | 0.962 | 43 | 199 | ||
11 | A' | 1126 | 1093 | 0.971 | 43 | 200 | ||
12 | A' | 1019 | 993 | 0.975 | 43 | 201 | ||
13 | A' | 842 | 848 | 1.007 | 43 | 202 | ||
14 | A' | 687 | 668 | 0.972 | 43 | 203 | ||
15 | A' | 276 | 271 | 0.984 | 43 | 204 | ||
16 | A" | 3125 | 2992 | 0.957 | 43 | 205 | ||
17 | A" | 3063 | 2942 | 0.960 | 43 | 206 | ||
18 | A" | 1582 | 1451 | 0.917 | 43 | 207 | ||
19 | A" | 1335 | 1250 | 0.936 | 43 | 208 | ||
20 | A" | 1189 | 1118 | 0.941 | 43 | 209 | ||
21 | A" | 940 | 892 | 0.949 | 43 | 210 | ||
22 | A" | 724 | 660 | 0.911 | 43 | 211 | ||
23 | A" | 236 | 220 | 0.933 | 43 | 212 | ||
24 | A" | 135 | 135 | 1.000 | 43 | 213 | ||
CH3SSCH3 | Disulfide, dimethyl | 1 | A | 3186 | 2990 | 0.939 | 44 | 214 |
2 | A | 3164 | 2983 | 0.943 | 44 | 215 | ||
3 | A | 3076 | 2913 | 0.947 | 44 | 216 | ||
4 | A | 1551 | 1426 | 0.919 | 44 | 217 | ||
5 | A | 1543 | 1419 | 0.919 | 44 | 218 | ||
6 | A | 1412 | 1311 | 0.928 | 44 | 219 | ||
7 | A | 998 | 955 | 0.957 | 44 | 220 | ||
8 | A | 996 | 949 | 0.953 | 44 | 221 | ||
9 | A | 634 | 694 | 1.094 | 44 | 222 | ||
10 | A | 406 | 509 | 1.254 | 44 | 223 | ||
11 | A | 194 | 240 | 1.239 | 44 | 224 | ||
12 | A | 136 | 134 | 0.988 | 44 | 225 | ||
13 | A | 76 | 117 | 1.546 | 44 | 226 | ||
14 | B | 3186 | 2990 | 0.939 | 44 | 227 | ||
15 | B | 3163 | 2983 | 0.943 | 44 | 228 | ||
16 | B | 3076 | 2915 | 0.948 | 44 | 229 | ||
17 | B | 1555 | 1430 | 0.920 | 44 | 230 | ||
18 | B | 1538 | 1415 | 0.920 | 44 | 231 | ||
19 | B | 1405 | 1303 | 0.927 | 44 | 232 | ||
20 | B | 1002 | 955 | 0.953 | 44 | 233 | ||
21 | B | 993 | 949 | 0.955 | 44 | 234 | ||
22 | B | 631 | 691 | 1.095 | 44 | 235 | ||
23 | B | 227 | 274 | 1.207 | 44 | 236 | ||
24 | B | 147 | 134 | 0.910 | 44 | 237 | ||
C5H6 | 1,3-Cyclopentadiene | 1 | A1 | 3232 | 3091 | 0.956 | 45 | 238 |
2 | A1 | 3201 | 3075 | 0.961 | 45 | 239 | ||
3 | A1 | 3050 | 2886 | 0.946 | 45 | 240 | ||
4 | A1 | 1563 | 1500 | 0.960 | 45 | 241 | ||
5 | A1 | 1516 | 1378 | 0.909 | 45 | 242 | ||
6 | A1 | 1407 | 1365 | 0.970 | 45 | 243 | ||
7 | A1 | 1171 | 1106 | 0.945 | 45 | 244 | ||
8 | A1 | 958 | 994 | 1.037 | 45 | 245 | ||
9 | A1 | 883 | 915 | 1.037 | 45 | 246 | ||
10 | A1 | 839 | 802 | 0.956 | 45 | 247 | ||
11 | A2 | 1194 | 1100 | 0.921 | 45 | 248 | ||
12 | A2 | 912 | 941 | 1.031 | 45 | 249 | ||
13 | A2 | 726 | 700 | 0.964 | 45 | 250 | ||
14 | A2 | 518 | 516 | 0.997 | 45 | 251 | ||
15 | B1 | 3087 | 2900 | 0.940 | 45 | 252 | ||
16 | B1 | 976 | 925 | 0.947 | 45 | 253 | ||
17 | B1 | 933 | 891 | 0.955 | 45 | 254 | ||
18 | B1 | 676 | 664 | 0.983 | 45 | 255 | ||
19 | B1 | 359 | 350 | 0.974 | 45 | 256 | ||
20 | B2 | 3220 | 3105 | 0.964 | 45 | 257 | ||
21 | B2 | 3192 | 3043 | 0.953 | 45 | 258 | ||
22 | B2 | 1630 | 1580 | 0.969 | 45 | 259 | ||
23 | B2 | 1355 | 1292 | 0.953 | 45 | 260 | ||
24 | B2 | 1287 | 1239 | 0.962 | 45 | 261 | ||
25 | B2 | 1157 | 1090 | 0.942 | 45 | 262 | ||
26 | B2 | 958 | 959 | 1.001 | 45 | 263 | ||
27 | B2 | 835 | 805 | 0.964 | 45 | 264 | ||
CH3COOCH3 | methyl acetate | 1 | A' | 3166 | 3035 | 0.959 | 46 | 265 |
2 | A' | 3161 | 3031 | 0.959 | 46 | 266 | ||
3 | A' | 3069 | 2966 | 0.966 | 46 | 267 | ||
4 | A' | 3058 | 2964 | 0.969 | 46 | 268 | ||
5 | A' | 1805 | 1771 | 0.981 | 46 | 269 | ||
6 | A' | 1585 | 1460 | 0.921 | 46 | 270 | ||
7 | A' | 1556 | 1440 | 0.925 | 46 | 271 | ||
8 | A' | 1515 | 1430 | 0.944 | 46 | 272 | ||
9 | A' | 1463 | 1375 | 0.940 | 46 | 273 | ||
10 | A' | 1276 | 1248 | 0.978 | 46 | 274 | ||
11 | A' | 1207 | 1159 | 0.960 | 46 | 275 | ||
12 | A' | 1093 | 1060 | 0.970 | 46 | 276 | ||
13 | A' | 988 | 980 | 0.992 | 46 | 277 | ||
14 | A' | 822 | 844 | 1.027 | 46 | 278 | ||
15 | A' | 639 | 639 | 1.001 | 46 | 279 | ||
16 | A' | 409 | 429 | 1.048 | 46 | 280 | ||
17 | A' | 273 | 303 | 1.111 | 46 | 281 | ||
18 | A" | 3132 | 3005 | 0.960 | 46 | 282 | ||
19 | A" | 3119 | 2994 | 0.960 | 46 | 283 | ||
20 | A" | 1569 | 1460 | 0.930 | 46 | 284 | ||
21 | A" | 1561 | 1430 | 0.916 | 46 | 285 | ||
22 | A" | 1186 | 1187 | 1.000 | 46 | 286 | ||
23 | A" | 1119 | 1036 | 0.926 | 46 | 287 | ||
24 | A" | 595 | 607 | 1.021 | 46 | 288 | ||
25 | A" | 168 | 187 | 1.112 | 46 | 289 | ||
26 | A" | 118 | 136 | 1.150 | 46 | 290 | ||
27 | A" | 106 | 110 | 1.037 | 46 | 291 | ||
C5H8 | Cyclopentene | 1 | A' | 3204 | 3066 | 0.957 | 47 | 292 |
2 | A' | 3121 | 2958 | 0.948 | 47 | 293 | ||
3 | A' | 3087 | 2916 | 0.945 | 47 | 294 | ||
4 | A' | 3067 | 2902 | 0.946 | 47 | 295 | ||
5 | A' | 3042 | 2852 | 0.938 | 47 | 296 | ||
6 | A' | 1672 | 1616 | 0.966 | 47 | 297 | ||
7 | A' | 1581 | 1467 | 0.928 | 47 | 298 | ||
8 | A' | 1559 | 1449 | 0.929 | 47 | 299 | ||
9 | A' | 1352 | 1302 | 0.963 | 47 | 300 | ||
10 | A' | 1282 | 1284 | 1.002 | 47 | 301 | ||
11 | A' | 1178 | 1213 | 1.030 | 47 | 302 | ||
12 | A' | 1096 | 1048 | 0.957 | 47 | 303 | ||
13 | A' | 952 | 964 | 1.012 | 47 | 304 | ||
14 | A' | 878 | 962 | 1.095 | 47 | 305 | ||
15 | A' | 827 | 904 | 1.093 | 47 | 306 | ||
16 | A' | 727 | 692 | 0.952 | 47 | 307 | ||
17 | A' | 635 | 603 | 0.950 | 47 | 308 | ||
18 | A' | 119 | 254 | 2.128 | 47 | 309 | ||
19 | A" | 3174 | 3039 | 0.958 | 47 | 310 | ||
20 | A" | 3085 | 2967 | 0.962 | 47 | 311 | ||
21 | A" | 3042 | 2927 | 0.962 | 47 | 312 | ||
22 | A" | 1569 | 1467 | 0.935 | 47 | 313 | ||
23 | A" | 1406 | 1432 | 1.018 | 47 | 314 | ||
24 | A" | 1371 | 1356 | 0.989 | 47 | 315 | ||
25 | A" | 1353 | 1302 | 0.962 | 47 | 316 | ||
26 | A" | 1255 | 1297 | 1.034 | 47 | 317 | ||
27 | A" | 1211 | 1207 | 0.997 | 47 | 318 | ||
28 | A" | 1030 | 1113 | 1.080 | 47 | 319 | ||
29 | A" | 972 | 1082 | 1.113 | 47 | 320 | ||
30 | A" | 922 | 937 | 1.016 | 47 | 321 | ||
31 | A" | 880 | 800 | 0.909 | 47 | 322 | ||
32 | A" | 793 | 702 | 0.885 | 47 | 323 | ||
33 | A" | 385 | 387 | 1.006 | 47 | 324 | ||
C5H8 | 1,4-Pentadiene | 1 | A | 3203 | 3080 | 0.962 | 48 | 325 |
2 | A | 3135 | 3012 | 0.961 | 48 | 326 | ||
3 | A | 3122 | 3012 | 0.965 | 48 | 327 | ||
4 | A | 3018 | 2900 | 0.961 | 48 | 328 | ||
5 | A | 1708 | 1644 | 0.962 | 48 | 329 | ||
6 | A | 1549 | 1433 | 0.925 | 48 | 330 | ||
7 | A | 1519 | 1413 | 0.930 | 48 | 331 | ||
8 | A | 1363 | 1295 | 0.950 | 48 | 332 | ||
9 | A | 1305 | 1263 | 0.968 | 48 | 333 | ||
10 | A | 1118 | 1120 | 1.002 | 48 | 334 | ||
11 | A | 1026 | 995 | 0.970 | 48 | 335 | ||
12 | A | 960 | 918 | 0.956 | 48 | 336 | ||
13 | A | 918 | 876 | 0.954 | 48 | 337 | ||
14 | A | 673 | 562 | 0.835 | 48 | 338 | ||
15 | A | 380 | 421 | 1.108 | 48 | 339 | ||
16 | A | 308 | 137 | 0.445 | 48 | 340 | ||
17 | A | 82 | 102 | 1.247 | 48 | 341 | ||
C8H8 | cubane | 1 | A1g | 3179 | 2995 | 0.942 | 49 | 342 |
2 | A1g | 987 | 1002 | 1.015 | 49 | 343 | ||
3 | A2u | 3135 | 2978 | 0.950 | 49 | 344 | ||
4 | A2u | 1056 | 839 | 0.794 | 49 | 345 | ||
5 | Eg | 1132 | 1083 | 0.956 | 49 | 346 | ||
6 | Eg | 918 | 912 | 0.994 | 49 | 347 | ||
7 | Eu | 1151 | 1151 | 1.000 | 49 | 348 | ||
8 | Eu | 605 | 617 | 1.020 | 49 | 349 | ||
9 | T1g | 1188 | 1130 | 0.951 | 49 | 350 | ||
10 | T1u | 3155 | 2978 | 0.944 | 49 | 351 | ||
11 | T1u | 1268 | 1230 | 0.970 | 49 | 352 | ||
12 | T1u | 848 | 853 | 1.006 | 49 | 353 | ||
13 | T2g | 3144 | 2970 | 0.945 | 49 | 354 | ||
14 | T2g | 1213 | 1182 | 0.974 | 49 | 355 | ||
15 | T2g | 828 | 821 | 0.992 | 49 | 356 | ||
16 | T2g | 672 | 665 | 0.990 | 49 | 357 | ||
17 | T2u | 1084 | 1036 | 0.956 | 49 | 358 | ||
18 | T2u | 837 | 829 | 0.990 | 49 | 359 |
180 | |||||||||||||||||||||||||||||||||||||||||||
160 | |||||||||||||||||||||||||||||||||||||||||||
140 | |||||||||||||||||||||||||||||||||||||||||||
120 | |||||||||||||||||||||||||||||||||||||||||||
100 | |||||||||||||||||||||||||||||||||||||||||||
80 | |||||||||||||||||||||||||||||||||||||||||||
60 | |||||||||||||||||||||||||||||||||||||||||||
40 | |||||||||||||||||||||||||||||||||||||||||||
20 | |||||||||||||||||||||||||||||||||||||||||||
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 |