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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 | ||
0.941 ± 0.022 | 60 | 586 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
H2 | Hydrogen diatomic | 1 | Σg | 4504 | 4161 | 0.924 | 1 | 1 |
LiH | Lithium Hydride | 1 | Σ | 1373 | 1360 | 0.990 | 2 | 2 |
NaH | sodium hydride | 1 | Σ | 1139 | 1133 | 0.995 | 3 | 3 |
BeH | beryllium monohydride | 1 | Σ | 2098 | 1987 | 0.947 | 4 | 4 |
MgH | magnesium monohydride | 1 | Σ | 1470 | 1432 | 0.974 | 5 | 5 |
BH | Boron monohydride | 1 | Σ | 2393 | 2269 | 0.948 | 6 | 6 |
AlH | aluminum monohydride | 1 | Σ | 1715 | 1625 | 0.947 | 7 | 7 |
CH | Methylidyne | 1 | Σ | 2861 | 2733 | 0.955 | 8 | 8 |
1 | Σ | 3234 | 8 | 9 | ||||
SiH | Silylidyne | 1 | Σ | 2077 | 1971 | 0.949 | 9 | 10 |
NH | Imidogen | 1 | Σ | 3294 | 3126 | 0.949 | 10 | 11 |
PH | phosphorus monohydride | 1 | Σ | 2397 | 2276 | 0.950 | 11 | 12 |
1 | Σ | 2419 | 2319 | 0.959 | 11 | 13 | ||
OH | Hydroxyl radical | 1 | Σ | 3778 | 3570 | 0.945 | 12 | 14 |
LiO | lithium oxide | 1 | Σ | 843 | 799 | 0.948 | 13 | 15 |
NaO | sodium monoxide | 1 | Σ | 491 | 14 | 16 | ||
HS | Mercapto radical | 1 | Σ | 2748 | 2599 | 0.946 | 15 | 17 |
CS | carbon monosulfide | 1 | Σ | 1278 | 1272 | 0.995 | 16 | 18 |
HF | Hydrogen fluoride | 1 | Σ | 4189 | 3961 | 0.946 | 17 | 19 |
HCl | Hydrogen chloride | 1 | Σ | 3069 | 2886 | 0.941 | 18 | 20 |
BeH2 | beryllium dihydride | 2 | Σu | 2301 | 2159 | 0.938 | 19 | 21 |
3 | Πu | 724 | 698 | 0.964 | 19 | 22 | ||
MgH2 | magnesium dihydride | 2 | Σu | 1622 | 1572 | 0.969 | 20 | 23 |
3 | Πu | 444 | 440 | 0.990 | 20 | 24 | ||
BH2 | boron dihydride | 2 | A1 | 1080 | 954 | 0.883 | 21 | 25 |
AlH2 | aluminum dihydride | 1 | A1 | 1877 | 1770 | 0.943 | 22 | 26 |
2 | A1 | 786 | 760 | 0.967 | 22 | 27 | ||
3 | B2 | 1916 | 1807 | 0.943 | 22 | 28 | ||
SiH2 | silicon dihydride | 1 | A1 | 2114 | 1996 | 0.944 | 23 | 29 |
2 | A1 | 1055 | 999 | 0.947 | 23 | 30 | ||
3 | B2 | 2116 | 1993 | 0.942 | 23 | 31 | ||
PH2 | Phosphino radical | 1 | A1 | 2440 | 2310 | 0.947 | 24 | 32 |
2 | A1 | 1171 | 1102 | 0.941 | 24 | 33 | ||
H2O | Water | 1 | A1 | 3889 | 3657 | 0.940 | 25 | 34 |
2 | A1 | 1698 | 1595 | 0.939 | 25 | 35 | ||
3 | B2 | 4013 | 3756 | 0.936 | 25 | 36 | ||
HBO | Boron hydride oxide | 1 | Σ | 2958 | 2850 | 0.964 | 26 | 37 |
2 | Σ | 1846 | 1826 | 0.989 | 26 | 38 | ||
3 | Π | 767 | 756 | 0.986 | 26 | 39 | ||
H2S | Hydrogen sulfide | 1 | A1 | 2782 | 2615 | 0.940 | 27 | 40 |
2 | A1 | 1268 | 1183 | 0.933 | 27 | 41 | ||
3 | B2 | 2804 | 2626 | 0.937 | 27 | 42 | ||
CF2 | Difluoromethylene | 1 | A1 | 1260 | 1225 | 0.972 | 28 | 43 |
2 | A1 | 660 | 667 | 1.011 | 28 | 44 | ||
3 | B2 | 1171 | 1114 | 0.951 | 28 | 45 | ||
BH3 | boron trihydride | 2 | A2" | 1194 | 1148 | 0.961 | 29 | 46 |
3 | E' | 2778 | 2602 | 0.936 | 29 | 47 | ||
4 | E' | 1259 | 1197 | 0.950 | 29 | 48 | ||
AlH3 | aluminum trihydride | 1 | A1' | 1966 | 1900 | 0.967 | 30 | 49 |
2 | A2" | 724 | 698 | 0.964 | 30 | 50 | ||
3 | E' | 1980 | 1883 | 0.951 | 30 | 51 | ||
4 | E' | 810 | 783 | 0.968 | 30 | 52 | ||
SiH3 | Silyl radical | 1 | A1 | 2274 | 2136 | 0.939 | 31 | 53 |
2 | A1 | 802 | 728 | 0.908 | 31 | 54 | ||
3 | E | 2310 | 2185 | 0.946 | 31 | 55 | ||
4 | E | 966 | 922 | 0.954 | 31 | 56 | ||
NH3 | Ammonia | 1 | A1 | 3534 | 3337 | 0.944 | 32 | 57 |
2 | A1 | 1141 | 950 | 0.833 | 32 | 58 | ||
3 | E | 3674 | 3444 | 0.937 | 32 | 59 | ||
4 | E | 1731 | 1627 | 0.940 | 32 | 60 | ||
PH3 | Phosphine | 1 | A1 | 2472 | 2323 | 0.940 | 33 | 61 |
2 | A1 | 1071 | 992 | 0.926 | 33 | 62 | ||
3 | E | 2485 | 2328 | 0.937 | 33 | 63 | ||
4 | E | 1165 | 1118 | 0.960 | 33 | 64 | ||
HNCO | Isocyanic acid | 1 | A' | 3781 | 3538 | 0.936 | 34 | 65 |
2 | A' | 2337 | 2269 | 0.971 | 34 | 66 | ||
3 | A' | 1329 | 1327 | 0.998 | 34 | 67 | ||
4 | A' | 824 | 777 | 0.943 | 34 | 68 | ||
5 | A' | 559 | 577 | 1.033 | 34 | 69 | ||
6 | A" | 613 | 656 | 1.071 | 34 | 70 | ||
CH4 | Methane | 1 | A1 | 3103 | 2917 | 0.940 | 35 | 71 |
2 | E | 1615 | 1534 | 0.950 | 35 | 72 | ||
3 | T2 | 3233 | 3019 | 0.934 | 35 | 73 | ||
4 | T2 | 1404 | 1306 | 0.930 | 35 | 74 | ||
SiH4 | Silane | 1 | A1 | 2303 | 2187 | 0.950 | 36 | 75 |
2 | E | 1000 | 975 | 0.975 | 36 | 76 | ||
3 | T2 | 2314 | 2191 | 0.947 | 36 | 77 | ||
4 | T2 | 958 | 914 | 0.954 | 36 | 78 | ||
SiH2Cl2 | dichlorosilane | 1 | A1 | 2352 | 2224 | 0.946 | 37 | 79 |
2 | A1 | 997 | 954 | 0.957 | 37 | 80 | ||
3 | A1 | 541 | 527 | 0.973 | 37 | 81 | ||
4 | A1 | 191 | 188 | 0.983 | 37 | 82 | ||
5 | A2 | 740 | 710 | 0.959 | 37 | 83 | ||
6 | B1 | 2369 | 2237 | 0.944 | 37 | 84 | ||
7 | B1 | 619 | 602 | 0.973 | 37 | 85 | ||
8 | B2 | 924 | 876 | 0.948 | 37 | 86 | ||
9 | B2 | 611 | 590 | 0.966 | 37 | 87 | ||
C3H3 | Propargyl radical | 1 | A1 | 3521 | 3322 | 0.944 | 38 | 88 |
6 | B1 | 637 | 687 | 1.078 | 38 | 89 | ||
7 | B1 | 421 | 490 | 1.164 | 38 | 90 | ||
N2H4 | Hydrazine | 1 | A | 3638 | 3398 | 0.934 | 39 | 91 |
2 | A | 3531 | 3329 | 0.943 | 39 | 92 | ||
3 | A | 1735 | 1642 | 0.946 | 39 | 93 | ||
4 | A | 1376 | 1275 | 0.927 | 39 | 94 | ||
5 | A | 1155 | 1076 | 0.932 | 39 | 95 | ||
6 | A | 889 | 780 | 0.877 | 39 | 96 | ||
7 | A | 416 | 377 | 0.906 | 39 | 97 | ||
8 | B | 3643 | 3350 | 0.920 | 39 | 98 | ||
9 | B | 3519 | 3314 | 0.942 | 39 | 99 | ||
10 | B | 1720 | 1628 | 0.946 | 39 | 100 | ||
11 | B | 1338 | 1275 | 0.953 | 39 | 101 | ||
12 | B | 1072 | 966 | 0.901 | 39 | 102 | ||
C3H4 | cyclopropene | 1 | A1 | 3381 | 3158 | 0.934 | 40 | 103 |
2 | A1 | 3134 | 2909 | 0.928 | 40 | 104 | ||
3 | A1 | 1747 | 1653 | 0.946 | 40 | 105 | ||
4 | A1 | 1583 | 1483 | 0.937 | 40 | 106 | ||
5 | A1 | 1211 | 1110 | 0.916 | 40 | 107 | ||
6 | A1 | 962 | 905 | 0.940 | 40 | 108 | ||
7 | A2 | 1048 | 996 | 0.950 | 40 | 109 | ||
8 | A2 | 828 | 820 | 0.991 | 40 | 110 | ||
9 | B1 | 3203 | 2995 | 0.935 | 40 | 111 | ||
10 | B1 | 1143 | 1088 | 0.952 | 40 | 112 | ||
11 | B1 | 583 | 569 | 0.976 | 40 | 113 | ||
12 | B2 | 3337 | 3124 | 0.936 | 40 | 114 | ||
13 | B2 | 1121 | 1043 | 0.930 | 40 | 115 | ||
14 | B2 | 1087 | 1011 | 0.930 | 40 | 116 | ||
15 | B2 | 821 | 769 | 0.937 | 40 | 117 | ||
CH3NH2 | methyl amine | 1 | A' | 3563 | 3361 | 0.943 | 41 | 118 |
2 | A' | 3150 | 2961 | 0.940 | 41 | 119 | ||
3 | A' | 3056 | 2820 | 0.923 | 41 | 120 | ||
4 | A' | 1714 | 1623 | 0.947 | 41 | 121 | ||
5 | A' | 1558 | 1473 | 0.946 | 41 | 122 | ||
6 | A' | 1512 | 1430 | 0.946 | 41 | 123 | ||
7 | A' | 1221 | 1130 | 0.926 | 41 | 124 | ||
8 | A' | 1094 | 1044 | 0.955 | 41 | 125 | ||
9 | A' | 902 | 780 | 0.864 | 41 | 126 | ||
10 | A" | 3652 | 3427 | 0.938 | 41 | 127 | ||
11 | A" | 3192 | 2985 | 0.935 | 41 | 128 | ||
12 | A" | 1577 | 1485 | 0.942 | 41 | 129 | ||
13 | A" | 1395 | 1335 | 0.957 | 41 | 130 | ||
14 | A" | 996 | 41 | 131 | ||||
15 | A" | 337 | 268 | 0.796 | 41 | 132 | ||
SF6 | Sulfur Hexafluoride | 1 | A1g | 765 | 774 | 1.011 | 42 | 133 |
2 | Eg | 680 | 642 | 0.943 | 42 | 134 | ||
3 | T1u | 1015 | 948 | 0.933 | 42 | 135 | ||
4 | T1u | 581 | 616 | 1.059 | 42 | 136 | ||
5 | T2g | 494 | 525 | 1.063 | 42 | 137 | ||
6 | T2u | 332 | 347 | 1.047 | 42 | 138 | ||
C2H5N | Aziridine | 1 | A' | 3579 | 3338 | 0.933 | 43 | 139 |
2 | A' | 3290 | 3079 | 0.936 | 43 | 140 | ||
3 | A' | 3199 | 3015 | 0.943 | 43 | 141 | ||
4 | A' | 1591 | 1482 | 0.931 | 43 | 142 | ||
5 | A' | 1335 | 1237 | 0.927 | 43 | 143 | ||
6 | A' | 1284 | 1211 | 0.943 | 43 | 144 | ||
7 | A' | 1166 | 1090 | 0.935 | 43 | 145 | ||
8 | A' | 1038 | 998 | 0.962 | 43 | 146 | ||
9 | A' | 910 | 856 | 0.941 | 43 | 147 | ||
10 | A' | 801 | 773 | 0.965 | 43 | 148 | ||
11 | A" | 3278 | 3079 | 0.939 | 43 | 149 | ||
12 | A" | 3191 | 3015 | 0.945 | 43 | 150 | ||
13 | A" | 1555 | 1463 | 0.941 | 43 | 151 | ||
14 | A" | 1313 | 1268 | 0.965 | 43 | 152 | ||
15 | A" | 1195 | 1131 | 0.946 | 43 | 153 | ||
16 | A" | 1151 | 1095 | 0.951 | 43 | 154 | ||
17 | A" | 941 | 904 | 0.960 | 43 | 155 | ||
18 | A" | 900 | 817 | 0.908 | 43 | 156 | ||
CH2CHCH3 | Propene | 1 | A' | 3306 | 3090 | 0.935 | 44 | 157 |
2 | A' | 3221 | 3013 | 0.935 | 44 | 158 | ||
3 | A' | 3210 | 2991 | 0.932 | 44 | 159 | ||
4 | A' | 3187 | 2954 | 0.927 | 44 | 160 | ||
5 | A' | 3096 | 2871 | 0.927 | 44 | 161 | ||
6 | A' | 1755 | 1650 | 0.940 | 44 | 162 | ||
7 | A' | 1555 | 1470 | 0.946 | 44 | 163 | ||
8 | A' | 1504 | 1420 | 0.944 | 44 | 164 | ||
9 | A' | 1463 | 1378 | 0.942 | 44 | 165 | ||
10 | A' | 1355 | 1297 | 0.957 | 44 | 166 | ||
11 | A' | 1225 | 1171 | 0.956 | 44 | 167 | ||
12 | A' | 971 | 963 | 0.992 | 44 | 168 | ||
13 | A' | 952 | 920 | 0.967 | 44 | 169 | ||
14 | A' | 429 | 428 | 0.998 | 44 | 170 | ||
15 | A" | 3164 | 2954 | 0.934 | 44 | 171 | ||
16 | A" | 1539 | 1443 | 0.938 | 44 | 172 | ||
17 | A" | 1100 | 1045 | 0.950 | 44 | 173 | ||
18 | A" | 1036 | 991 | 0.957 | 44 | 174 | ||
19 | A" | 933 | 912 | 0.978 | 44 | 175 | ||
20 | A" | 589 | 578 | 0.981 | 44 | 176 | ||
21 | A" | 195 | 174 | 0.893 | 44 | 177 | ||
CH3OCH3 | Dimethyl ether | 1 | A1 | 3208 | 2996 | 0.934 | 45 | 178 |
2 | A1 | 3059 | 2817 | 0.921 | 45 | 179 | ||
3 | A1 | 1578 | 1464 | 0.928 | 45 | 180 | ||
4 | A1 | 1543 | 1452 | 0.941 | 45 | 181 | ||
5 | A1 | 1303 | 1244 | 0.955 | 45 | 182 | ||
6 | A1 | 976 | 928 | 0.951 | 45 | 183 | ||
7 | A1 | 426 | 418 | 0.980 | 45 | 184 | ||
8 | A2 | 3112 | 2952 | 0.949 | 45 | 185 | ||
9 | A2 | 1542 | 1464 | 0.950 | 45 | 186 | ||
10 | A2 | 1191 | 1150 | 0.966 | 45 | 187 | ||
11 | A2 | 211 | 203 | 0.962 | 45 | 188 | ||
12 | B1 | 3109 | 2925 | 0.941 | 45 | 189 | ||
13 | B1 | 1552 | 1464 | 0.943 | 45 | 190 | ||
14 | B1 | 1229 | 1179 | 0.959 | 45 | 191 | ||
15 | B1 | 261 | 242 | 0.927 | 45 | 192 | ||
16 | B2 | 3205 | 2996 | 0.935 | 45 | 193 | ||
17 | B2 | 3048 | 2817 | 0.924 | 45 | 194 | ||
18 | B2 | 1562 | 1464 | 0.938 | 45 | 195 | ||
19 | B2 | 1507 | 1452 | 0.963 | 45 | 196 | ||
20 | B2 | 1240 | 1227 | 0.989 | 45 | 197 | ||
21 | B2 | 1151 | 1102 | 0.957 | 45 | 198 | ||
CH3SCH3 | Dimethyl sulfide | 1 | A1 | 3217 | 2997 | 0.931 | 46 | 199 |
2 | A1 | 3109 | 2925 | 0.941 | 46 | 200 | ||
3 | A1 | 1548 | 1447 | 0.935 | 46 | 201 | ||
4 | A1 | 1444 | 1337 | 0.926 | 46 | 202 | ||
5 | A1 | 1096 | 1030 | 0.940 | 46 | 203 | ||
6 | A1 | 729 | 695 | 0.954 | 46 | 204 | ||
7 | A1 | 278 | 280 | 1.006 | 46 | 205 | ||
8 | A2 | 3201 | 2970 | 0.928 | 46 | 206 | ||
9 | A2 | 1518 | 1427 | 0.940 | 46 | 207 | ||
10 | A2 | 1001 | 946 | 0.945 | 46 | 208 | ||
11 | A2 | 178 | 175 | 0.983 | 46 | 209 | ||
12 | B1 | 3195 | 2970 | 0.929 | 46 | 210 | ||
13 | B1 | 1529 | 1439 | 0.941 | 46 | 211 | ||
14 | B1 | 1038 | 973 | 0.937 | 46 | 212 | ||
15 | B1 | 188 | 183 | 0.973 | 46 | 213 | ||
16 | B2 | 3218 | 2999 | 0.932 | 46 | 214 | ||
17 | B2 | 3112 | 2919 | 0.938 | 46 | 215 | ||
18 | B2 | 1539 | 1442 | 0.937 | 46 | 216 | ||
19 | B2 | 1419 | 1315 | 0.927 | 46 | 217 | ||
20 | B2 | 956 | 903 | 0.945 | 46 | 218 | ||
21 | B2 | 784 | 742 | 0.946 | 46 | 219 | ||
CH3CH2NH2 | Ethylamine | 1 | A' | 3545 | 3345 | 0.944 | 47 | 220 |
2 | A' | 3177 | 2985 | 0.940 | 47 | 221 | ||
3 | A' | 3110 | 2840 | 0.913 | 47 | 222 | ||
4 | A' | 3092 | 2860 | 0.925 | 47 | 223 | ||
5 | A' | 1712 | 1622 | 0.948 | 47 | 224 | ||
6 | A' | 1564 | 1487 | 0.951 | 47 | 225 | ||
7 | A' | 1546 | 1465 | 0.947 | 47 | 226 | ||
8 | A' | 1468 | 1378 | 0.938 | 47 | 227 | ||
9 | A' | 1427 | 1397 | 0.979 | 47 | 228 | ||
10 | A' | 1194 | 1016 | 0.851 | 47 | 229 | ||
11 | A' | 1109 | 1086 | 0.979 | 47 | 230 | ||
12 | A' | 942 | 892 | 0.947 | 47 | 231 | ||
13 | A' | 903 | 773 | 0.856 | 47 | 232 | ||
14 | A' | 411 | 403 | 0.982 | 47 | 233 | ||
15 | A" | 3635 | 3412 | 0.939 | 47 | 234 | ||
16 | A" | 3178 | 2924 | 0.920 | 47 | 235 | ||
17 | A" | 3149 | 2906 | 0.923 | 47 | 236 | ||
18 | A" | 1554 | 1455 | 0.936 | 47 | 237 | ||
19 | A" | 1428 | 1238 | 0.867 | 47 | 238 | ||
20 | A" | 1316 | 1293 | 0.983 | 47 | 239 | ||
21 | A" | 1033 | 1117 | 1.081 | 47 | 240 | ||
22 | A" | 795 | 816 | 1.027 | 47 | 241 | ||
23 | A" | 318 | 259 | 0.814 | 47 | 242 | ||
24 | A" | 270 | 218 | 0.806 | 47 | 243 | ||
C4H4N2 | Pyrazine | 1 | Ag | 3265 | 3055 | 0.936 | 48 | 244 |
2 | Ag | 1679 | 1580 | 0.941 | 48 | 245 | ||
3 | Ag | 1284 | 1233 | 0.960 | 48 | 246 | ||
4 | Ag | 1055 | 1016 | 0.963 | 48 | 247 | ||
5 | Ag | 611 | 602 | 0.985 | 48 | 248 | ||
6 | Au | 988 | 960 | 0.972 | 48 | 249 | ||
7 | Au | 352 | 350 | 0.993 | 48 | 250 | ||
8 | B1g | 956 | 927 | 0.970 | 48 | 251 | ||
9 | B1u | 3244 | 3012 | 0.928 | 48 | 252 | ||
10 | B1u | 1556 | 1483 | 0.953 | 48 | 253 | ||
11 | B1u | 1184 | 1130 | 0.955 | 48 | 254 | ||
12 | B1u | 1047 | 1018 | 0.973 | 48 | 255 | ||
13 | B2g | 971 | 983 | 1.012 | 48 | 256 | ||
14 | B2g | 750 | 756 | 1.008 | 48 | 257 | ||
15 | B2u | 3260 | 3069 | 0.941 | 48 | 258 | ||
16 | B2u | 1476 | 1411 | 0.956 | 48 | 259 | ||
17 | B2u | 1154 | 1149 | 0.995 | 48 | 260 | ||
18 | B2u | 1116 | 1063 | 0.952 | 48 | 261 | ||
19 | B3g | 3244 | 3040 | 0.937 | 48 | 262 | ||
20 | B3g | 1623 | 1525 | 0.940 | 48 | 263 | ||
21 | B3g | 1404 | 1346 | 0.959 | 48 | 264 | ||
22 | B3g | 722 | 704 | 0.975 | 48 | 265 | ||
23 | B3u | 814 | 785 | 0.964 | 48 | 266 | ||
24 | B3u | 430 | 418 | 0.973 | 48 | 267 | ||
CH3CH2CHO | Propanal | 1 | A' | 3204 | 2981 | 0.930 | 49 | 268 |
2 | A' | 3121 | 2904 | 0.930 | 49 | 269 | ||
3 | A' | 3091 | 2895 | 0.937 | 49 | 270 | ||
4 | A' | 2993 | 2809 | 0.939 | 49 | 271 | ||
5 | A' | 1828 | 1743 | 0.953 | 49 | 272 | ||
6 | A' | 1557 | 1460 | 0.938 | 49 | 273 | ||
7 | A' | 1520 | 1416 | 0.931 | 49 | 274 | ||
8 | A' | 1478 | 1390 | 0.940 | 49 | 275 | ||
9 | A' | 1455 | 1376 | 0.946 | 49 | 276 | ||
10 | A' | 1419 | 1335 | 0.941 | 49 | 277 | ||
11 | A' | 1148 | 1093 | 0.952 | 49 | 278 | ||
12 | A' | 1031 | 993 | 0.963 | 49 | 279 | ||
13 | A' | 887 | 848 | 0.956 | 49 | 280 | ||
14 | A' | 680 | 668 | 0.982 | 49 | 281 | ||
15 | A' | 267 | 271 | 1.015 | 49 | 282 | ||
16 | A" | 3210 | 2992 | 0.932 | 49 | 283 | ||
17 | A" | 3128 | 2942 | 0.941 | 49 | 284 | ||
18 | A" | 1554 | 1451 | 0.934 | 49 | 285 | ||
19 | A" | 1320 | 1250 | 0.947 | 49 | 286 | ||
20 | A" | 1182 | 1118 | 0.945 | 49 | 287 | ||
21 | A" | 923 | 892 | 0.966 | 49 | 288 | ||
22 | A" | 699 | 660 | 0.944 | 49 | 289 | ||
23 | A" | 241 | 220 | 0.914 | 49 | 290 | ||
24 | A" | 135 | 135 | 1.001 | 49 | 291 | ||
CH3SSCH3 | Disulfide, dimethyl | 1 | A | 3229 | 2990 | 0.926 | 50 | 292 |
2 | A | 3215 | 2983 | 0.928 | 50 | 293 | ||
3 | A | 3121 | 2913 | 0.933 | 50 | 294 | ||
4 | A | 1535 | 1426 | 0.929 | 50 | 295 | ||
5 | A | 1520 | 1419 | 0.933 | 50 | 296 | ||
6 | A | 1428 | 1311 | 0.918 | 50 | 297 | ||
7 | A | 1025 | 955 | 0.932 | 50 | 298 | ||
8 | A | 1017 | 949 | 0.933 | 50 | 299 | ||
9 | A | 737 | 694 | 0.941 | 50 | 300 | ||
10 | A | 520 | 509 | 0.979 | 50 | 301 | ||
11 | A | 239 | 240 | 1.003 | 50 | 302 | ||
12 | A | 158 | 134 | 0.849 | 50 | 303 | ||
13 | A | 98 | 117 | 1.199 | 50 | 304 | ||
14 | B | 3229 | 2990 | 0.926 | 50 | 305 | ||
15 | B | 3214 | 2983 | 0.928 | 50 | 306 | ||
16 | B | 3119 | 2915 | 0.935 | 50 | 307 | ||
17 | B | 1539 | 1430 | 0.929 | 50 | 308 | ||
18 | B | 1514 | 1415 | 0.935 | 50 | 309 | ||
19 | B | 1421 | 1303 | 0.917 | 50 | 310 | ||
20 | B | 1023 | 955 | 0.934 | 50 | 311 | ||
21 | B | 1016 | 949 | 0.934 | 50 | 312 | ||
22 | B | 733 | 691 | 0.943 | 50 | 313 | ||
23 | B | 269 | 274 | 1.017 | 50 | 314 | ||
24 | B | 169 | 134 | 0.795 | 50 | 315 | ||
C3H8 | Propane | 1 | A1 | 3183 | 2977 | 0.935 | 51 | 316 |
2 | A1 | 3101 | 2962 | 0.955 | 51 | 317 | ||
3 | A1 | 3099 | 2887 | 0.932 | 51 | 318 | ||
4 | A1 | 1572 | 1476 | 0.939 | 51 | 319 | ||
5 | A1 | 1549 | 1462 | 0.944 | 51 | 320 | ||
6 | A1 | 1479 | 1392 | 0.941 | 51 | 321 | ||
7 | A1 | 1218 | 1158 | 0.951 | 51 | 322 | ||
8 | A1 | 906 | 869 | 0.959 | 51 | 323 | ||
9 | A1 | 375 | 369 | 0.983 | 51 | 324 | ||
10 | A2 | 3172 | 2967 | 0.935 | 51 | 325 | ||
11 | A2 | 1549 | 1451 | 0.936 | 51 | 326 | ||
12 | A2 | 1357 | 1278 | 0.942 | 51 | 327 | ||
13 | A2 | 935 | 940 | 1.006 | 51 | 328 | ||
14 | A2 | 230 | 216 | 0.938 | 51 | 329 | ||
15 | B1 | 3182 | 2973 | 0.934 | 51 | 330 | ||
16 | B1 | 3135 | 2968 | 0.947 | 51 | 331 | ||
17 | B1 | 1566 | 1472 | 0.940 | 51 | 332 | ||
18 | B1 | 1262 | 1192 | 0.944 | 51 | 333 | ||
19 | B1 | 767 | 748 | 0.976 | 51 | 334 | ||
20 | B1 | 287 | 268 | 0.934 | 51 | 335 | ||
21 | B2 | 3181 | 2968 | 0.933 | 51 | 336 | ||
22 | B2 | 3096 | 2887 | 0.932 | 51 | 337 | ||
23 | B2 | 1557 | 1464 | 0.940 | 51 | 338 | ||
24 | B2 | 1468 | 1378 | 0.939 | 51 | 339 | ||
25 | B2 | 1417 | 1338 | 0.944 | 51 | 340 | ||
26 | B2 | 1101 | 1054 | 0.958 | 51 | 341 | ||
27 | B2 | 958 | 922 | 0.963 | 51 | 342 | ||
C5H6 | 1,3-Cyclopentadiene | 1 | A1 | 3304 | 3091 | 0.936 | 52 | 343 |
2 | A1 | 3279 | 3075 | 0.938 | 52 | 344 | ||
3 | A1 | 3098 | 2886 | 0.932 | 52 | 345 | ||
4 | A1 | 1622 | 1500 | 0.925 | 52 | 346 | ||
5 | A1 | 1493 | 1378 | 0.923 | 52 | 347 | ||
6 | A1 | 1449 | 1365 | 0.942 | 52 | 348 | ||
7 | A1 | 1162 | 1106 | 0.952 | 52 | 349 | ||
8 | A1 | 1033 | 994 | 0.962 | 52 | 350 | ||
9 | A1 | 951 | 915 | 0.962 | 52 | 351 | ||
10 | A1 | 817 | 802 | 0.981 | 52 | 352 | ||
11 | A2 | 1163 | 1100 | 0.946 | 52 | 353 | ||
12 | A2 | 922 | 941 | 1.021 | 52 | 354 | ||
13 | A2 | 723 | 700 | 0.969 | 52 | 355 | ||
14 | A2 | 506 | 516 | 1.019 | 52 | 356 | ||
15 | B1 | 3137 | 2900 | 0.925 | 52 | 357 | ||
16 | B1 | 962 | 925 | 0.961 | 52 | 358 | ||
17 | B1 | 944 | 891 | 0.944 | 52 | 359 | ||
18 | B1 | 687 | 664 | 0.966 | 52 | 360 | ||
19 | B1 | 344 | 350 | 1.016 | 52 | 361 | ||
20 | B2 | 3296 | 3105 | 0.942 | 52 | 362 | ||
21 | B2 | 3270 | 3043 | 0.931 | 52 | 363 | ||
22 | B2 | 1689 | 1580 | 0.936 | 52 | 364 | ||
23 | B2 | 1364 | 1292 | 0.947 | 52 | 365 | ||
24 | B2 | 1321 | 1239 | 0.938 | 52 | 366 | ||
25 | B2 | 1146 | 1090 | 0.951 | 52 | 367 | ||
26 | B2 | 1000 | 959 | 0.959 | 52 | 368 | ||
27 | B2 | 821 | 805 | 0.981 | 52 | 369 | ||
CH3COOCH3 | methyl acetate | 1 | A' | 3249 | 3035 | 0.934 | 53 | 370 |
2 | A' | 3246 | 3031 | 0.934 | 53 | 371 | ||
3 | A' | 3130 | 2966 | 0.947 | 53 | 372 | ||
4 | A' | 3130 | 2964 | 0.947 | 53 | 373 | ||
5 | A' | 1858 | 1771 | 0.953 | 53 | 374 | ||
6 | A' | 1557 | 1460 | 0.938 | 53 | 375 | ||
7 | A' | 1533 | 1440 | 0.939 | 53 | 376 | ||
8 | A' | 1521 | 1430 | 0.940 | 53 | 377 | ||
9 | A' | 1457 | 1375 | 0.944 | 53 | 378 | ||
10 | A' | 1330 | 1248 | 0.938 | 53 | 379 | ||
11 | A' | 1241 | 1159 | 0.934 | 53 | 380 | ||
12 | A' | 1116 | 1060 | 0.950 | 53 | 381 | ||
13 | A' | 1018 | 980 | 0.963 | 53 | 382 | ||
14 | A' | 880 | 844 | 0.959 | 53 | 383 | ||
15 | A' | 654 | 639 | 0.977 | 53 | 384 | ||
16 | A' | 429 | 429 | 1.000 | 53 | 385 | ||
17 | A' | 292 | 303 | 1.036 | 53 | 386 | ||
18 | A" | 3218 | 3005 | 0.934 | 53 | 387 | ||
19 | A" | 3211 | 2994 | 0.932 | 53 | 388 | ||
20 | A" | 1545 | 1460 | 0.945 | 53 | 389 | ||
21 | A" | 1535 | 1430 | 0.932 | 53 | 390 | ||
22 | A" | 1206 | 1187 | 0.984 | 53 | 391 | ||
23 | A" | 1096 | 1036 | 0.945 | 53 | 392 | ||
24 | A" | 607 | 607 | 0.999 | 53 | 393 | ||
25 | A" | 181 | 187 | 1.032 | 53 | 394 | ||
26 | A" | 149 | 136 | 0.911 | 53 | 395 | ||
27 | A" | 74 | 110 | 1.478 | 53 | 396 | ||
C5H8 | Cyclopentene | 1 | A' | 3278 | 3066 | 0.935 | 54 | 397 |
2 | A' | 3178 | 2958 | 0.931 | 54 | 398 | ||
3 | A' | 3145 | 2916 | 0.927 | 54 | 399 | ||
4 | A' | 3119 | 2902 | 0.930 | 54 | 400 | ||
5 | A' | 3088 | 2852 | 0.923 | 54 | 401 | ||
6 | A' | 1718 | 1616 | 0.940 | 54 | 402 | ||
7 | A' | 1569 | 1467 | 0.935 | 54 | 403 | ||
8 | A' | 1542 | 1449 | 0.940 | 54 | 404 | ||
9 | A' | 1382 | 1302 | 0.942 | 54 | 405 | ||
10 | A' | 1272 | 1284 | 1.009 | 54 | 406 | ||
11 | A' | 1160 | 1213 | 1.045 | 54 | 407 | ||
12 | A' | 1103 | 1048 | 0.950 | 54 | 408 | ||
13 | A' | 1002 | 964 | 0.962 | 54 | 409 | ||
14 | A' | 935 | 962 | 1.028 | 54 | 410 | ||
15 | A' | 854 | 904 | 1.059 | 54 | 411 | ||
16 | A' | 728 | 692 | 0.950 | 54 | 412 | ||
17 | A' | 612 | 603 | 0.985 | 54 | 413 | ||
18 | A' | 169 | 254 | 1.500 | 54 | 414 | ||
19 | A" | 3253 | 3039 | 0.934 | 54 | 415 | ||
20 | A" | 3142 | 2967 | 0.944 | 54 | 416 | ||
21 | A" | 3089 | 2927 | 0.948 | 54 | 417 | ||
22 | A" | 1551 | 1467 | 0.946 | 54 | 418 | ||
23 | A" | 1427 | 1432 | 1.004 | 54 | 419 | ||
24 | A" | 1375 | 1356 | 0.987 | 54 | 420 | ||
25 | A" | 1348 | 1302 | 0.966 | 54 | 421 | ||
26 | A" | 1264 | 1297 | 1.026 | 54 | 422 | ||
27 | A" | 1182 | 1207 | 1.021 | 54 | 423 | ||
28 | A" | 1073 | 1113 | 1.037 | 54 | 424 | ||
29 | A" | 968 | 1082 | 1.118 | 54 | 425 | ||
30 | A" | 946 | 937 | 0.990 | 54 | 426 | ||
31 | A" | 920 | 800 | 0.869 | 54 | 427 | ||
32 | A" | 787 | 702 | 0.892 | 54 | 428 | ||
33 | A" | 391 | 387 | 0.990 | 54 | 429 | ||
C5H8 | 1,4-Pentadiene | 1 | A | 3305 | 3080 | 0.932 | 55 | 430 |
2 | A | 3222 | 3012 | 0.935 | 55 | 431 | ||
3 | A | 3209 | 3012 | 0.939 | 55 | 432 | ||
4 | A | 3089 | 2900 | 0.939 | 55 | 433 | ||
5 | A | 1754 | 1644 | 0.937 | 55 | 434 | ||
6 | A | 1534 | 1433 | 0.934 | 55 | 435 | ||
7 | A | 1497 | 1413 | 0.944 | 55 | 436 | ||
8 | A | 1350 | 1295 | 0.959 | 55 | 437 | ||
9 | A | 1296 | 1263 | 0.974 | 55 | 438 | ||
10 | A | 1111 | 1120 | 1.008 | 55 | 439 | ||
11 | A | 1036 | 995 | 0.960 | 55 | 440 | ||
12 | A | 940 | 918 | 0.976 | 55 | 441 | ||
13 | A | 936 | 876 | 0.936 | 55 | 442 | ||
14 | A | 683 | 562 | 0.823 | 55 | 443 | ||
15 | A | 376 | 421 | 1.120 | 55 | 444 | ||
16 | A | 301 | 137 | 0.455 | 55 | 445 | ||
17 | A | 86 | 102 | 1.179 | 55 | 446 | ||
C4H9N | Pyrrolidine | 1 | A' | 3595 | 3356 | 0.933 | 56 | 447 |
2 | A' | 3193 | 2975 | 0.932 | 56 | 448 | ||
3 | A' | 3156 | 2927 | 0.927 | 56 | 449 | ||
4 | A' | 3138 | 2889 | 0.921 | 56 | 450 | ||
5 | A' | 3020 | 2824 | 0.935 | 56 | 451 | ||
6 | A' | 1589 | 1484 | 0.934 | 56 | 452 | ||
7 | A' | 1564 | 1447 | 0.925 | 56 | 453 | ||
8 | A' | 1446 | 1292 | 0.894 | 56 | 454 | ||
9 | A' | 1366 | 1273 | 0.932 | 56 | 455 | ||
10 | A' | 1287 | 1228 | 0.954 | 56 | 456 | ||
11 | A' | 1266 | 1181 | 0.933 | 56 | 457 | ||
12 | A' | 1103 | 974 | 0.883 | 56 | 458 | ||
13 | A' | 1034 | 920 | 0.890 | 56 | 459 | ||
14 | A' | 973 | 901 | 0.926 | 56 | 460 | ||
15 | A' | 932 | 871 | 0.934 | 56 | 461 | ||
16 | A' | 917 | 832 | 0.908 | 56 | 462 | ||
17 | A' | 791 | 789 | 0.998 | 56 | 463 | ||
18 | A' | 593 | 579 | 0.977 | 56 | 464 | ||
19 | A' | 306 | 299 | 0.978 | 56 | 465 | ||
20 | A" | 3174 | 2967 | 0.935 | 56 | 466 | ||
21 | A" | 3151 | 2916 | 0.925 | 56 | 467 | ||
22 | A" | 3128 | 2879 | 0.920 | 56 | 468 | ||
23 | A" | 3016 | 2818 | 0.934 | 56 | 469 | ||
24 | A" | 1572 | 1459 | 0.928 | 56 | 470 | ||
25 | A" | 1542 | 1412 | 0.916 | 56 | 471 | ||
26 | A" | 1477 | 1341 | 0.908 | 56 | 472 | ||
27 | A" | 1369 | 1268 | 0.926 | 56 | 473 | ||
28 | A" | 1345 | 1211 | 0.901 | 56 | 474 | ||
29 | A" | 1284 | 1203 | 0.937 | 56 | 475 | ||
30 | A" | 1236 | 1171 | 0.947 | 56 | 476 | ||
31 | A" | 1166 | 1099 | 0.943 | 56 | 477 | ||
32 | A" | 1134 | 1023 | 0.902 | 56 | 478 | ||
33 | A" | 962 | 883 | 0.917 | 56 | 479 | ||
34 | A" | 894 | 848 | 0.949 | 56 | 480 | ||
35 | A" | 641 | 600 | 0.937 | 56 | 481 | ||
36 | A" | 66 | 65 | 0.981 | 56 | 482 | ||
C6H12 | Cyclohexane | 1 | A1g | 3137 | 2930 | 0.934 | 57 | 483 |
2 | A1g | 3086 | 2852 | 0.924 | 57 | 484 | ||
3 | A1g | 1568 | 1465 | 0.934 | 57 | 485 | ||
4 | A1g | 1224 | 1157 | 0.945 | 57 | 486 | ||
5 | A1g | 832 | 802 | 0.965 | 57 | 487 | ||
6 | A1g | 388 | 383 | 0.986 | 57 | 488 | ||
7 | A1u | 1429 | 1383 | 0.968 | 57 | 489 | ||
8 | A1u | 1168 | 1157 | 0.991 | 57 | 490 | ||
9 | A1u | 1142 | 1057 | 0.926 | 57 | 491 | ||
10 | A2g | 1387 | 1437 | 1.036 | 57 | 492 | ||
11 | A2g | 1098 | 1090 | 0.992 | 57 | 493 | ||
12 | A2u | 3148 | 2915 | 0.926 | 57 | 494 | ||
13 | A2u | 3086 | 2860 | 0.927 | 57 | 495 | ||
14 | A2u | 1552 | 1437 | 0.926 | 57 | 496 | ||
15 | A2u | 1071 | 1030 | 0.962 | 57 | 497 | ||
16 | A2u | 530 | 523 | 0.986 | 57 | 498 | ||
17 | Eg | 3139 | 2930 | 0.933 | 57 | 499 | ||
18 | Eg | 3084 | 2897 | 0.939 | 57 | 500 | ||
19 | Eg | 1541 | 1443 | 0.937 | 57 | 501 | ||
20 | Eg | 1435 | 1347 | 0.939 | 57 | 502 | ||
21 | Eg | 1331 | 1266 | 0.951 | 57 | 503 | ||
22 | Eg | 1070 | 1027 | 0.960 | 57 | 504 | ||
23 | Eg | 815 | 785 | 0.963 | 57 | 505 | ||
24 | Eg | 434 | 426 | 0.982 | 57 | 506 | ||
25 | Eu | 3134 | 2933 | 0.936 | 57 | 507 | ||
26 | Eu | 3082 | 2863 | 0.929 | 57 | 508 | ||
27 | Eu | 1548 | 1457 | 0.941 | 57 | 509 | ||
28 | Eu | 1431 | 1355 | 0.947 | 57 | 510 | ||
29 | Eu | 1323 | 1261 | 0.953 | 57 | 511 | ||
30 | Eu | 942 | 907 | 0.963 | 57 | 512 | ||
31 | Eu | 896 | 863 | 0.963 | 57 | 513 | ||
32 | Eu | 238 | 248 | 1.041 | 57 | 514 |
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400 | ![]() |
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350 | ![]() |
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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 |