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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 | ||
0.959 ± 0.018 | 63 | 498 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
H2 | Hydrogen diatomic | 1 | Σg | 4464 | 4161 | 0.932 | 1 | 1 |
BH | Boron monohydride | 1 | Σ | 2402 | 2269 | 0.945 | 2 | 2 |
CN | Cyano radical | 1 | Σ | 2083 | 2042 | 0.981 | 3 | 3 |
N2 | Nitrogen diatomic | 1 | Σg | 2350 | 2330 | 0.992 | 4 | 4 |
1 | Σg | 1753 | 1733 | 0.989 | 4 | 5 | ||
PH | phosphorus monohydride | 1 | Σ | 2384 | 2276 | 0.955 | 5 | 6 |
1 | Σ | 2402 | 2319 | 0.965 | 5 | 7 | ||
OH | Hydroxyl radical | 1 | Σ | 3743 | 3570 | 0.954 | 6 | 8 |
BO | boron monoxide | 1 | Σ | 1875 | 1862 | 0.993 | 7 | 9 |
CO | Carbon monoxide | 1 | Σ | 2161 | 2143 | 0.992 | 8 | 10 |
1 | Σ | 1746 | 8 | 11 | ||||
S2 | Sulfur diatomic | 1 | Σg | 707 | 720 | 1.018 | 9 | 12 |
HF | Hydrogen fluoride | 1 | Σ | 4103 | 3961 | 0.966 | 10 | 13 |
CF | Fluoromethylidyne | 1 | Σ | 1301 | 1286 | 0.989 | 11 | 14 |
F2 | Fluorine diatomic | 1 | Σg | 1017 | 894 | 0.879 | 12 | 15 |
SiF | silicon monofluoride | 1 | Σ | 825 | 848 | 1.028 | 13 | 16 |
ClF | Chlorine monofluoride | 1 | Σ | 788 | 773 | 0.981 | 14 | 17 |
SCl | sulfur monochloride | 1 | Σ | 571 | 577 | 1.010 | 15 | 18 |
MgH2 | magnesium dihydride | 2 | Σu | 1679 | 1572 | 0.936 | 16 | 19 |
3 | Πu | 466 | 440 | 0.943 | 16 | 20 | ||
NH2 | Amino radical | 1 | A1 | 3403 | 3219 | 0.946 | 17 | 21 |
2 | A1 | 1540 | 1497 | 0.972 | 17 | 22 | ||
3 | B2 | 3493 | 3301 | 0.945 | 17 | 23 | ||
H2O | Water | 1 | A1 | 3819 | 3657 | 0.957 | 18 | 24 |
2 | A1 | 1634 | 1595 | 0.976 | 18 | 25 | ||
3 | B2 | 3929 | 3756 | 0.956 | 18 | 26 | ||
HBO | Boron hydride oxide | 1 | Σ | 2906 | 2850 | 0.981 | 19 | 27 |
2 | Σ | 1834 | 1826 | 0.995 | 19 | 28 | ||
3 | Π | 772 | 756 | 0.980 | 19 | 29 | ||
CO2 | Carbon dioxide | 1 | Σg | 1345 | 1333 | 0.991 | 20 | 30 |
2 | Σu | 2390 | 2349 | 0.983 | 20 | 31 | ||
3 | Πu | 668 | 667 | 0.998 | 20 | 32 | ||
N2O | Nitrous oxide | 1 | Σ | 2268 | 2224 | 0.980 | 21 | 33 |
2 | Σ | 1303 | 1285 | 0.986 | 21 | 34 | ||
3 | Π | 601 | 589 | 0.980 | 21 | 35 | ||
H2S | Hydrogen sulfide | 1 | A1 | 2727 | 2615 | 0.959 | 22 | 36 |
2 | A1 | 1218 | 1183 | 0.971 | 22 | 37 | ||
3 | B2 | 2741 | 2626 | 0.958 | 22 | 38 | ||
CF2 | Difluoromethylene | 1 | A1 | 1232 | 1225 | 0.994 | 23 | 39 |
2 | A1 | 673 | 667 | 0.992 | 23 | 40 | ||
3 | B2 | 1115 | 1114 | 1.000 | 23 | 41 | ||
AlH3 | aluminum trihydride | 1 | A1' | 1955 | 1900 | 0.972 | 24 | 42 |
2 | A2" | 727 | 698 | 0.960 | 24 | 43 | ||
3 | E' | 1958 | 1883 | 0.962 | 24 | 44 | ||
4 | E' | 793 | 783 | 0.988 | 24 | 45 | ||
NH3 | Ammonia | 1 | A1 | 3498 | 3337 | 0.954 | 25 | 46 |
2 | A1 | 1033 | 950 | 0.919 | 25 | 47 | ||
3 | E | 3622 | 3444 | 0.951 | 25 | 48 | ||
4 | E | 1673 | 1627 | 0.972 | 25 | 49 | ||
C2N2 | Cyanogen | 1 | Σg | 2357 | 2330 | 0.989 | 26 | 50 |
2 | Σg | 877 | 846 | 0.964 | 26 | 51 | ||
3 | Σu | 2185 | 2158 | 0.988 | 26 | 52 | ||
4 | Πg | 539 | 503 | 0.932 | 26 | 53 | ||
5 | Πu | 247 | 234 | 0.947 | 26 | 54 | ||
PH3 | Phosphine | 1 | A1 | 2430 | 2323 | 0.956 | 27 | 55 |
2 | A1 | 1025 | 992 | 0.968 | 27 | 56 | ||
3 | E | 2439 | 2328 | 0.954 | 27 | 57 | ||
4 | E | 1157 | 1118 | 0.967 | 27 | 58 | ||
H2CO | Formaldehyde | 1 | A1 | 2936 | 2782 | 0.948 | 28 | 59 |
2 | A1 | 1787 | 1746 | 0.977 | 28 | 60 | ||
3 | A1 | 1540 | 1500 | 0.974 | 28 | 61 | ||
4 | B1 | 1203 | 1167 | 0.970 | 28 | 62 | ||
5 | B2 | 2989 | 2843 | 0.951 | 28 | 63 | ||
6 | B2 | 1268 | 1249 | 0.985 | 28 | 64 | ||
H2O2 | Hydrogen peroxide | 1 | A | 3783 | 3599 | 0.951 | 29 | 65 |
2 | A | 1432 | 1402 | 0.979 | 29 | 66 | ||
3 | A | 931 | 877 | 0.942 | 29 | 67 | ||
4 | A | 376 | 371 | 0.986 | 29 | 68 | ||
5 | B | 3782 | 3608 | 0.954 | 29 | 69 | ||
6 | B | 1320 | 1266 | 0.959 | 29 | 70 | ||
H2CS | Thioformaldehyde | 1 | A1 | 3100 | 2971 | 0.958 | 30 | 71 |
2 | A1 | 1502 | 1456 | 0.969 | 30 | 72 | ||
3 | A1 | 1082 | 1059 | 0.979 | 30 | 73 | ||
4 | B1 | 1032 | 990 | 0.959 | 30 | 74 | ||
5 | B2 | 3173 | 3025 | 0.953 | 30 | 75 | ||
6 | B2 | 1005 | 991 | 0.986 | 30 | 76 | ||
H2S2 | Disulfane | 1 | A | 2677 | 2556 | 0.955 | 31 | 77 |
2 | A | 901 | 882 | 0.979 | 31 | 78 | ||
3 | A | 516 | 515 | 0.998 | 31 | 79 | ||
4 | A | 435 | 417 | 0.959 | 31 | 80 | ||
5 | B | 2679 | 2559 | 0.955 | 31 | 81 | ||
6 | B | 899 | 878 | 0.976 | 31 | 82 | ||
ClF3 | Chlorine trifluoride | 1 | A1 | 755 | 752 | 0.996 | 32 | 83 |
2 | A1 | 520 | 529 | 1.018 | 32 | 84 | ||
3 | A1 | 304 | 328 | 1.080 | 32 | 85 | ||
4 | B1 | 320 | 328 | 1.025 | 32 | 86 | ||
5 | B2 | 695 | 702 | 1.010 | 32 | 87 | ||
6 | B2 | 412 | 442 | 1.073 | 32 | 88 | ||
CH4 | Methane | 1 | A1 | 3055 | 2917 | 0.955 | 33 | 89 |
2 | E | 1578 | 1534 | 0.972 | 33 | 90 | ||
3 | T2 | 3162 | 3019 | 0.955 | 33 | 91 | ||
4 | T2 | 1354 | 1306 | 0.965 | 33 | 92 | ||
SiH4 | Silane | 1 | A1 | 2268 | 2187 | 0.964 | 34 | 93 |
2 | E | 1008 | 975 | 0.968 | 34 | 94 | ||
3 | T2 | 2271 | 2191 | 0.965 | 34 | 95 | ||
4 | T2 | 937 | 914 | 0.976 | 34 | 96 | ||
NH2OH | hydroxylamine | 1 | A' | 3834 | 3650 | 0.952 | 35 | 97 |
2 | A' | 3476 | 3294 | 0.948 | 35 | 98 | ||
3 | A' | 1671 | 1605 | 0.960 | 35 | 99 | ||
4 | A' | 1398 | 1353 | 0.968 | 35 | 100 | ||
5 | A' | 1148 | 1115 | 0.972 | 35 | 101 | ||
6 | A' | 926 | 895 | 0.967 | 35 | 102 | ||
7 | A" | 3556 | 3359 | 0.944 | 35 | 103 | ||
8 | A" | 1332 | 1295 | 0.972 | 35 | 104 | ||
9 | A" | 413 | 386 | 0.933 | 35 | 105 | ||
HCOOH | Formic acid | 1 | A' | 3739 | 3570 | 0.955 | 36 | 106 |
2 | A' | 3095 | 2943 | 0.951 | 36 | 107 | ||
3 | A' | 1798 | 1770 | 0.985 | 36 | 108 | ||
4 | A' | 1409 | 1387 | 0.984 | 36 | 109 | ||
5 | A' | 1304 | 1229 | 0.942 | 36 | 110 | ||
6 | A' | 1127 | 1105 | 0.981 | 36 | 111 | ||
7 | A' | 629 | 625 | 0.994 | 36 | 112 | ||
8 | A" | 1060 | 1033 | 0.975 | 36 | 113 | ||
9 | A" | 678 | 638 | 0.941 | 36 | 114 | ||
CH3F | Methyl fluoride | 1 | A1 | 3067 | 2930 | 0.955 | 37 | 115 |
2 | A1 | 1498 | 1464 | 0.977 | 37 | 116 | ||
3 | A1 | 1053 | 1049 | 0.996 | 37 | 117 | ||
4 | E | 3149 | 3006 | 0.954 | 37 | 118 | ||
5 | E | 1517 | 1467 | 0.967 | 37 | 119 | ||
6 | E | 1205 | 1182 | 0.981 | 37 | 120 | ||
CH3Cl | Methyl chloride | 1 | A1 | 3100 | 2966 | 0.957 | 38 | 121 |
2 | A1 | 1393 | 1355 | 0.973 | 38 | 122 | ||
3 | A1 | 733 | 732 | 0.999 | 38 | 123 | ||
4 | E | 3194 | 3042 | 0.952 | 38 | 124 | ||
5 | E | 1503 | 1455 | 0.968 | 38 | 125 | ||
6 | E | 1039 | 1015 | 0.977 | 38 | 126 | ||
SiH2Cl2 | dichlorosilane | 1 | A1 | 2304 | 2224 | 0.965 | 39 | 127 |
2 | A1 | 963 | 954 | 0.990 | 39 | 128 | ||
3 | A1 | 523 | 527 | 1.008 | 39 | 129 | ||
4 | A1 | 184 | 188 | 1.020 | 39 | 130 | ||
5 | A2 | 715 | 710 | 0.993 | 39 | 131 | ||
6 | B1 | 2320 | 2237 | 0.964 | 39 | 132 | ||
7 | B1 | 599 | 602 | 1.005 | 39 | 133 | ||
8 | B2 | 880 | 876 | 0.995 | 39 | 134 | ||
9 | B2 | 582 | 590 | 1.013 | 39 | 135 | ||
CHCl3 | Chloroform | 1 | A1 | 3204 | 3034 | 0.947 | 40 | 136 |
2 | A1 | 676 | 680 | 1.006 | 40 | 137 | ||
3 | A1 | 368 | 366 | 0.995 | 40 | 138 | ||
4 | E | 1250 | 1220 | 0.976 | 40 | 139 | ||
5 | E | 761 | 774 | 1.016 | 40 | 140 | ||
6 | E | 261 | 260 | 0.998 | 40 | 141 | ||
CCl4 | Carbon tetrachloride | 1 | A1 | 459 | 459 | 0.999 | 41 | 142 |
2 | E | 218 | 217 | 0.995 | 41 | 143 | ||
3 | T2 | 771 | 776 | 1.006 | 41 | 144 | ||
4 | T2 | 316 | 314 | 0.994 | 41 | 145 | ||
CH2BrCl | Methane, bromochloro- | 1 | A' | 3157 | 3003 | 0.951 | 42 | 146 |
2 | A' | 1469 | 1482 | 1.009 | 42 | 147 | ||
3 | A' | 1263 | 1231 | 0.975 | 42 | 148 | ||
4 | A' | 740 | 744 | 1.006 | 42 | 149 | ||
5 | A' | 618 | 614 | 0.993 | 42 | 150 | ||
6 | A' | 227 | 229 | 1.010 | 42 | 151 | ||
7 | A" | 3231 | 3066 | 0.949 | 42 | 152 | ||
8 | A" | 1162 | 1128 | 0.971 | 42 | 153 | ||
9 | A" | 865 | 852 | 0.985 | 42 | 154 | ||
C2H4 | Ethylene | 1 | Ag | 3173 | 3026 | 0.954 | 43 | 155 |
2 | Ag | 1689 | 1623 | 0.961 | 43 | 156 | ||
3 | Ag | 1385 | 1342 | 0.969 | 43 | 157 | ||
4 | Au | 1057 | 1023 | 0.967 | 43 | 158 | ||
5 | B1u | 3153 | 2989 | 0.948 | 43 | 159 | ||
6 | B1u | 1488 | 1444 | 0.970 | 43 | 160 | ||
7 | B2g | 975 | 940 | 0.963 | 43 | 161 | ||
8 | B2u | 3254 | 3105 | 0.954 | 43 | 162 | ||
9 | B2u | 831 | 826 | 0.994 | 43 | 163 | ||
10 | B3g | 3225 | 3086 | 0.957 | 43 | 164 | ||
11 | B3g | 1252 | 1217 | 0.972 | 43 | 165 | ||
12 | B3u | 983 | 949 | 0.966 | 43 | 166 | ||
N2H4 | Hydrazine | 1 | A | 3592 | 3398 | 0.946 | 44 | 167 |
2 | A | 3498 | 3329 | 0.952 | 44 | 168 | ||
3 | A | 1695 | 1642 | 0.969 | 44 | 169 | ||
4 | A | 1336 | 1275 | 0.954 | 44 | 170 | ||
5 | A | 1117 | 1076 | 0.963 | 44 | 171 | ||
6 | A | 816 | 780 | 0.956 | 44 | 172 | ||
7 | A | 436 | 377 | 0.864 | 44 | 173 | ||
8 | B | 3597 | 3350 | 0.931 | 44 | 174 | ||
9 | B | 3490 | 3314 | 0.949 | 44 | 175 | ||
10 | B | 1682 | 1628 | 0.968 | 44 | 176 | ||
11 | B | 1305 | 1275 | 0.977 | 44 | 177 | ||
12 | B | 990 | 966 | 0.976 | 44 | 178 | ||
CH3OH | Methyl alcohol | 1 | A' | 3854 | 3681 | 0.955 | 45 | 179 |
2 | A' | 3145 | 3000 | 0.954 | 45 | 180 | ||
3 | A' | 3030 | 2844 | 0.939 | 45 | 181 | ||
4 | A' | 1529 | 1477 | 0.966 | 45 | 182 | ||
5 | A' | 1491 | 1455 | 0.976 | 45 | 183 | ||
6 | A' | 1375 | 1345 | 0.978 | 45 | 184 | ||
7 | A' | 1084 | 1060 | 0.978 | 45 | 185 | ||
8 | A' | 1050 | 1033 | 0.984 | 45 | 186 | ||
9 | A" | 3080 | 2960 | 0.961 | 45 | 187 | ||
10 | A" | 1518 | 1477 | 0.973 | 45 | 188 | ||
11 | A" | 1184 | 1165 | 0.984 | 45 | 189 | ||
12 | A" | 289 | 200 | 0.691 | 45 | 190 | ||
CH2NOH | formaldoxime | 1 | A' | 3827 | 3650 | 0.954 | 46 | 191 |
2 | A' | 3255 | 3110 | 0.955 | 46 | 192 | ||
3 | A' | 3129 | 2973 | 0.950 | 46 | 193 | ||
4 | A' | 1699 | 1639 | 0.965 | 46 | 194 | ||
5 | A' | 1458 | 1410 | 0.968 | 46 | 195 | ||
6 | A' | 1350 | 1319 | 0.977 | 46 | 196 | ||
7 | A' | 1180 | 1166 | 0.988 | 46 | 197 | ||
8 | A' | 912 | 893 | 0.978 | 46 | 198 | ||
9 | A' | 535 | 530 | 0.990 | 46 | 199 | ||
10 | A" | 984 | 953 | 0.968 | 46 | 200 | ||
11 | A" | 803 | 774 | 0.964 | 46 | 201 | ||
12 | A" | 428 | 400 | 0.934 | 46 | 202 | ||
CH3SH | Methanethiol | 1 | A' | 3163 | 3000 | 0.949 | 47 | 203 |
2 | A' | 3082 | 2931 | 0.951 | 47 | 204 | ||
3 | A' | 2717 | 2597 | 0.956 | 47 | 205 | ||
4 | A' | 1507 | 1475 | 0.979 | 47 | 206 | ||
5 | A' | 1370 | 1335 | 0.974 | 47 | 207 | ||
6 | A' | 1105 | 1074 | 0.972 | 47 | 208 | ||
7 | A' | 805 | 803 | 0.998 | 47 | 209 | ||
8 | A' | 714 | 708 | 0.991 | 47 | 210 | ||
9 | A" | 3165 | 3000 | 0.948 | 47 | 211 | ||
10 | A" | 1493 | 1430 | 0.958 | 47 | 212 | ||
11 | A" | 984 | 976 | 0.992 | 47 | 213 | ||
CF2CCl2 | difluorodichloroethylene | 1 | A1 | 1789 | 1749 | 0.978 | 48 | 214 |
2 | A1 | 1043 | 1032 | 0.989 | 48 | 215 | ||
3 | A1 | 632 | 622 | 0.985 | 48 | 216 | ||
4 | A1 | 437 | 434 | 0.993 | 48 | 217 | ||
5 | A1 | 258 | 258 | 1.001 | 48 | 218 | ||
6 | A2 | 156 | 167 | 1.074 | 48 | 219 | ||
7 | B1 | 605 | 564 | 0.933 | 48 | 220 | ||
8 | B1 | 326 | 323 | 0.992 | 48 | 221 | ||
9 | B2 | 1326 | 1327 | 1.000 | 48 | 222 | ||
10 | B2 | 982 | 989 | 1.007 | 48 | 223 | ||
11 | B2 | 461 | 459 | 0.996 | 48 | 224 | ||
12 | B2 | 186 | 192 | 1.032 | 48 | 225 | ||
CH2CCH2 | allene | 1 | A1 | 3156 | 3015 | 0.955 | 49 | 226 |
2 | A1 | 1492 | 1443 | 0.967 | 49 | 227 | ||
3 | A1 | 1106 | 1073 | 0.970 | 49 | 228 | ||
4 | B1 | 892 | 865 | 0.970 | 49 | 229 | ||
5 | B2 | 3154 | 3007 | 0.953 | 49 | 230 | ||
6 | B2 | 2040 | 1957 | 0.959 | 49 | 231 | ||
7 | B2 | 1440 | 1398 | 0.971 | 49 | 232 | ||
8 | E | 3228 | 3086 | 0.956 | 49 | 233 | ||
9 | E | 1028 | 999 | 0.972 | 49 | 234 | ||
10 | E | 880 | 841 | 0.956 | 49 | 235 | ||
11 | E | 372 | 355 | 0.955 | 49 | 236 | ||
CH3NH2 | methyl amine | 1 | A' | 3528 | 3361 | 0.953 | 50 | 237 |
2 | A' | 3091 | 2961 | 0.958 | 50 | 238 | ||
3 | A' | 3007 | 2820 | 0.938 | 50 | 239 | ||
4 | A' | 1670 | 1623 | 0.972 | 50 | 240 | ||
5 | A' | 1517 | 1473 | 0.971 | 50 | 241 | ||
6 | A' | 1469 | 1430 | 0.973 | 50 | 242 | ||
7 | A' | 1180 | 1130 | 0.958 | 50 | 243 | ||
8 | A' | 1065 | 1044 | 0.980 | 50 | 244 | ||
9 | A' | 831 | 780 | 0.939 | 50 | 245 | ||
10 | A" | 3605 | 3427 | 0.950 | 50 | 246 | ||
11 | A" | 3126 | 2985 | 0.955 | 50 | 247 | ||
12 | A" | 1536 | 1485 | 0.967 | 50 | 248 | ||
13 | A" | 1355 | 1335 | 0.985 | 50 | 249 | ||
14 | A" | 978 | 50 | 250 | ||||
15 | A" | 293 | 268 | 0.916 | 50 | 251 | ||
CH3CHO | Acetaldehyde | 1 | A' | 3165 | 3014 | 0.952 | 51 | 252 |
2 | A' | 3051 | 2923 | 0.958 | 51 | 253 | ||
3 | A' | 2917 | 2716 | 0.931 | 51 | 254 | ||
4 | A' | 1785 | 1743 | 0.976 | 51 | 255 | ||
5 | A' | 1476 | 1433 | 0.971 | 51 | 256 | ||
6 | A' | 1430 | 1395 | 0.976 | 51 | 257 | ||
7 | A' | 1393 | 1352 | 0.970 | 51 | 258 | ||
8 | A' | 1142 | 1114 | 0.976 | 51 | 259 | ||
9 | A' | 898 | 867 | 0.966 | 51 | 260 | ||
10 | A' | 510 | 509 | 0.998 | 51 | 261 | ||
11 | A" | 3108 | 2964 | 0.954 | 51 | 262 | ||
12 | A" | 1488 | 1431 | 0.962 | 51 | 263 | ||
13 | A" | 1143 | 1102 | 0.964 | 51 | 264 | ||
14 | A" | 781 | 764 | 0.978 | 51 | 265 | ||
15 | A" | 157 | 150 | 0.953 | 51 | 266 | ||
C2H4S | Thiirane | 1 | A1 | 3155 | 3014 | 0.955 | 52 | 267 |
2 | A1 | 1507 | 1457 | 0.966 | 52 | 268 | ||
5 | A1 | 633 | 627 | 0.992 | 52 | 269 | ||
11 | B1 | 839 | 824 | 0.982 | 52 | 270 | ||
12 | B2 | 3152 | 3013 | 0.956 | 52 | 271 | ||
14 | B2 | 1081 | 1051 | 0.973 | 52 | 272 | ||
B2H6 | Diborane | 1 | Ag | 2647 | 2530 | 0.956 | 53 | 273 |
2 | Ag | 2196 | 2088 | 0.951 | 53 | 274 | ||
3 | Ag | 1221 | 1183 | 0.969 | 53 | 275 | ||
4 | Ag | 815 | 790 | 0.969 | 53 | 276 | ||
5 | Au | 866 | 833 | 0.962 | 53 | 277 | ||
6 | B1g | 2724 | 2596 | 0.953 | 53 | 278 | ||
7 | B1g | 949 | 915 | 0.964 | 53 | 279 | ||
8 | B1u | 2018 | 1930 | 0.957 | 53 | 280 | ||
9 | B1u | 1002 | 973 | 0.970 | 53 | 281 | ||
10 | B2g | 1895 | 1760 | 0.929 | 53 | 282 | ||
11 | B2g | 904 | 860 | 0.951 | 53 | 283 | ||
12 | B2u | 2739 | 2609 | 0.953 | 53 | 284 | ||
13 | B2u | 976 | 949 | 0.972 | 53 | 285 | ||
14 | B2u | 375 | 369 | 0.984 | 53 | 286 | ||
15 | B3g | 1061 | 1020 | 0.961 | 53 | 287 | ||
16 | B3u | 2632 | 2520 | 0.957 | 53 | 288 | ||
17 | B3u | 1750 | 1603 | 0.916 | 53 | 289 | ||
18 | B3u | 1211 | 1172 | 0.968 | 53 | 290 | ||
C2H6 | Ethane | 1 | A1g | 3055 | 2954 | 0.967 | 54 | 291 |
2 | A1g | 1435 | 1388 | 0.967 | 54 | 292 | ||
3 | A1g | 1010 | 995 | 0.985 | 54 | 293 | ||
4 | A1u | 306 | 289 | 0.943 | 54 | 294 | ||
5 | A2u | 3055 | 2896 | 0.948 | 54 | 295 | ||
6 | A2u | 1421 | 1379 | 0.970 | 54 | 296 | ||
7 | Eg | 3103 | 2969 | 0.957 | 54 | 297 | ||
8 | Eg | 1520 | 1468 | 0.966 | 54 | 298 | ||
9 | Eg | 1234 | 1190 | 0.964 | 54 | 299 | ||
10 | Eu | 3127 | 2985 | 0.955 | 54 | 300 | ||
11 | Eu | 1522 | 1469 | 0.965 | 54 | 301 | ||
12 | Eu | 830 | 822 | 0.990 | 54 | 302 | ||
Si2H6 | disilane | 1 | A1g | 2245 | 2152 | 0.958 | 55 | 303 |
2 | A1g | 934 | 909 | 0.974 | 55 | 304 | ||
3 | A1g | 433 | 434 | 1.003 | 55 | 305 | ||
4 | A1u | 136 | 131 | 0.961 | 55 | 306 | ||
5 | A2u | 2237 | 2154 | 0.963 | 55 | 307 | ||
6 | A2u | 859 | 844 | 0.982 | 55 | 308 | ||
7 | Eg | 2246 | 2155 | 0.959 | 55 | 309 | ||
8 | Eg | 959 | 929 | 0.969 | 55 | 310 | ||
9 | Eg | 641 | 625 | 0.976 | 55 | 311 | ||
10 | Eu | 2256 | 2179 | 0.966 | 55 | 312 | ||
11 | Eu | 971 | 940 | 0.968 | 55 | 313 | ||
12 | Eu | 373 | 379 | 1.017 | 55 | 314 | ||
C3H4N2 | 1H-Imidazole | 1 | A' | 3673 | 3517 | 0.958 | 56 | 315 |
2 | A' | 3298 | 3143 | 0.953 | 56 | 316 | ||
3 | A' | 3271 | 3123 | 0.955 | 56 | 317 | ||
4 | A' | 3269 | 3110 | 0.951 | 56 | 318 | ||
5 | A' | 1555 | 1448 | 0.931 | 56 | 319 | ||
6 | A' | 1505 | 1404 | 0.933 | 56 | 320 | ||
7 | A' | 1436 | 1328 | 0.924 | 56 | 321 | ||
8 | A' | 1368 | 1265 | 0.925 | 56 | 322 | ||
9 | A' | 1287 | 1188 | 0.923 | 56 | 323 | ||
10 | A' | 1165 | 1098 | 0.942 | 56 | 324 | ||
11 | A' | 1149 | 1062 | 0.924 | 56 | 325 | ||
12 | A' | 1099 | 1013 | 0.922 | 56 | 326 | ||
13 | A' | 1078 | 988 | 0.916 | 56 | 327 | ||
14 | A' | 946 | 923 | 0.976 | 56 | 328 | ||
15 | A' | 906 | 898 | 0.991 | 56 | 329 | ||
16 | A" | 890 | 831 | 0.934 | 56 | 330 | ||
17 | A" | 834 | 758 | 0.908 | 56 | 331 | ||
18 | A" | 755 | 674 | 0.893 | 56 | 332 | ||
19 | A" | 685 | 663 | 0.968 | 56 | 333 | ||
20 | A" | 651 | 621 | 0.954 | 56 | 334 | ||
21 | A" | 552 | 539 | 0.976 | 56 | 335 | ||
CH3CH2OH | Ethanol | 1 | A' | 3846 | 3653 | 0.950 | 57 | 336 |
2 | A' | 3131 | 2984 | 0.953 | 57 | 337 | ||
3 | A' | 3061 | 2939 | 0.960 | 57 | 338 | ||
4 | A' | 3015 | 2900 | 0.962 | 57 | 339 | ||
5 | A' | 1543 | 1490 | 0.966 | 57 | 340 | ||
6 | A' | 1517 | 1464 | 0.965 | 57 | 341 | ||
7 | A' | 1460 | 1412 | 0.967 | 57 | 342 | ||
8 | A' | 1414 | 1371 | 0.970 | 57 | 343 | ||
9 | A' | 1274 | 1256 | 0.986 | 57 | 344 | ||
10 | A' | 1108 | 1091 | 0.985 | 57 | 345 | ||
11 | A' | 1044 | 1028 | 0.984 | 57 | 346 | ||
12 | A' | 905 | 888 | 0.980 | 57 | 347 | ||
13 | A' | 419 | 417 | 0.995 | 57 | 348 | ||
14 | A" | 3135 | 2991 | 0.954 | 57 | 349 | ||
15 | A" | 3042 | 2910 | 0.956 | 57 | 350 | ||
16 | A" | 1500 | 1446 | 0.964 | 57 | 351 | ||
17 | A" | 1313 | 1275 | 0.971 | 57 | 352 | ||
18 | A" | 1190 | 1161 | 0.976 | 57 | 353 | ||
19 | A" | 826 | 812 | 0.983 | 57 | 354 | ||
20 | A" | 280 | 251 | 0.896 | 57 | 355 | ||
21 | A" | 234 | 200 | 0.853 | 57 | 356 | ||
C4H6 | Bicyclo[1.1.0]butane | 1 | A1 | 3273 | 3131 | 0.957 | 58 | 357 |
2 | A1 | 3187 | 3044 | 0.955 | 58 | 358 | ||
3 | A1 | 3080 | 2935 | 0.953 | 58 | 359 | ||
4 | A1 | 1542 | 1501 | 0.973 | 58 | 360 | ||
5 | A1 | 1302 | 1266 | 0.972 | 58 | 361 | ||
6 | A1 | 1116 | 1081 | 0.969 | 58 | 362 | ||
7 | A1 | 872 | 839 | 0.962 | 58 | 363 | ||
8 | A1 | 686 | 657 | 0.958 | 58 | 364 | ||
9 | A1 | 426 | 423 | 0.992 | 58 | 365 | ||
10 | A2 | 1189 | 1172 | 0.986 | 58 | 366 | ||
11 | A2 | 1089 | 1063 | 0.976 | 58 | 367 | ||
12 | A2 | 929 | 909 | 0.978 | 58 | 368 | ||
13 | A2 | 857 | 838 | 0.978 | 58 | 369 | ||
14 | B1 | 3260 | 3120 | 0.957 | 58 | 370 | ||
15 | B1 | 1175 | 1110 | 0.945 | 58 | 371 | ||
16 | B1 | 1144 | 1092 | 0.954 | 58 | 372 | ||
17 | B1 | 1013 | 980 | 0.968 | 58 | 373 | ||
18 | B1 | 751 | 737 | 0.981 | 58 | 374 | ||
19 | B2 | 3189 | 3044 | 0.954 | 58 | 375 | ||
20 | B2 | 3086 | 2969 | 0.962 | 58 | 376 | ||
21 | B2 | 1506 | 1485 | 0.986 | 58 | 377 | ||
22 | B2 | 1321 | 1261 | 0.955 | 58 | 378 | ||
23 | B2 | 1112 | 1081 | 0.972 | 58 | 379 | ||
24 | B2 | 957 | 935 | 0.977 | 58 | 380 | ||
CH3CH2CHO | Propanal | 1 | A' | 3137 | 2981 | 0.950 | 59 | 381 |
2 | A' | 3070 | 2904 | 0.946 | 59 | 382 | ||
3 | A' | 3031 | 2895 | 0.955 | 59 | 383 | ||
4 | A' | 2911 | 2809 | 0.965 | 59 | 384 | ||
5 | A' | 1780 | 1743 | 0.979 | 59 | 385 | ||
6 | A' | 1517 | 1460 | 0.963 | 59 | 386 | ||
7 | A' | 1463 | 1416 | 0.968 | 59 | 387 | ||
8 | A' | 1434 | 1390 | 0.969 | 59 | 388 | ||
9 | A' | 1418 | 1376 | 0.971 | 59 | 389 | ||
10 | A' | 1380 | 1335 | 0.968 | 59 | 390 | ||
11 | A' | 1123 | 1093 | 0.973 | 59 | 391 | ||
12 | A' | 1013 | 993 | 0.981 | 59 | 392 | ||
13 | A' | 863 | 848 | 0.983 | 59 | 393 | ||
14 | A' | 673 | 668 | 0.993 | 59 | 394 | ||
15 | A' | 255 | 271 | 1.062 | 59 | 395 | ||
16 | A" | 3140 | 2992 | 0.953 | 59 | 396 | ||
17 | A" | 3054 | 2942 | 0.963 | 59 | 397 | ||
18 | A" | 1511 | 1451 | 0.960 | 59 | 398 | ||
19 | A" | 1295 | 1250 | 0.965 | 59 | 399 | ||
20 | A" | 1157 | 1118 | 0.967 | 59 | 400 | ||
21 | A" | 911 | 892 | 0.979 | 59 | 401 | ||
22 | A" | 673 | 660 | 0.980 | 59 | 402 | ||
23 | A" | 228 | 220 | 0.963 | 59 | 403 | ||
24 | A" | 140 | 135 | 0.964 | 59 | 404 | ||
C3H6O | Oxetane | 1 | A1 | 3105 | 2959 | 0.953 | 60 | 405 |
2 | A1 | 3057 | 2930 | 0.958 | 60 | 406 | ||
3 | A1 | 1559 | 1473 | 0.945 | 60 | 407 | ||
4 | A1 | 1511 | 1461 | 0.967 | 60 | 408 | ||
5 | A1 | 1382 | 1342 | 0.971 | 60 | 409 | ||
6 | A1 | 1049 | 1134 | 1.081 | 60 | 410 | ||
7 | A1 | 924 | 1018 | 1.102 | 60 | 411 | ||
8 | A1 | 810 | 908 | 1.121 | 60 | 412 | ||
9 | A2 | 3094 | 3000 | 0.970 | 60 | 413 | ||
10 | A2 | 1251 | 1283 | 1.026 | 60 | 414 | ||
11 | A2 | 1172 | 1185 | 1.011 | 60 | 415 | ||
12 | A2 | 844 | 986 | 1.169 | 60 | 416 | ||
13 | B1 | 3158 | 3007 | 0.952 | 60 | 417 | ||
14 | B1 | 3092 | 2940 | 0.951 | 60 | 418 | ||
15 | B1 | 1211 | 1225 | 1.011 | 60 | 419 | ||
16 | B1 | 1155 | 1142 | 0.989 | 60 | 420 | ||
17 | B1 | 772 | 836 | 1.082 | 60 | 421 | ||
18 | B1 | 44i | 90 | -2.030 | 60 | 422 | ||
19 | B2 | 3050 | 2966 | 0.973 | 60 | 423 | ||
20 | B2 | 1531 | 1508 | 0.985 | 60 | 424 | ||
21 | B2 | 1324 | 1458 | 1.101 | 60 | 425 | ||
22 | B2 | 1270 | 1363 | 1.073 | 60 | 426 | ||
23 | B2 | 1030 | 1228 | 1.192 | 60 | 427 | ||
24 | B2 | 952 | 936 | 0.983 | 60 | 428 | ||
CH3OCH2CN | Methoxyacetonitrile | 1 | A | 3163 | 3018 | 0.954 | 61 | 429 |
2 | A | 3127 | 2985 | 0.955 | 61 | 430 | ||
3 | A | 3084 | 2958 | 0.959 | 61 | 431 | ||
4 | A | 3026 | 2945 | 0.973 | 61 | 432 | ||
5 | A | 3024 | 2922 | 0.966 | 61 | 433 | ||
6 | A | 2288 | 2245 | 0.981 | 61 | 434 | ||
7 | A | 1523 | 1472 | 0.967 | 61 | 435 | ||
8 | A | 1510 | 1452 | 0.962 | 61 | 436 | ||
9 | A | 1494 | 1439 | 0.963 | 61 | 437 | ||
10 | A | 1485 | 1431 | 0.964 | 61 | 438 | ||
11 | A | 1396 | 1368 | 0.980 | 61 | 439 | ||
12 | A | 1321 | 1287 | 0.974 | 61 | 440 | ||
13 | A | 1225 | 1199 | 0.979 | 61 | 441 | ||
14 | A | 1189 | 1161 | 0.976 | 61 | 442 | ||
15 | A | 1152 | 1127 | 0.979 | 61 | 443 | ||
16 | A | 1036 | 1016 | 0.981 | 61 | 444 | ||
17 | A | 941 | 925 | 0.983 | 61 | 445 | ||
18 | A | 903 | 890 | 0.986 | 61 | 446 | ||
19 | A | 597 | 586 | 0.981 | 61 | 447 | ||
20 | A | 388 | 404 | 1.041 | 61 | 448 | ||
21 | A | 358 | 347 | 0.970 | 61 | 449 | ||
22 | A | 253 | 243 | 0.962 | 61 | 450 | ||
23 | A | 175 | 170 | 0.971 | 61 | 451 | ||
24 | A | 114 | 113 | 0.992 | 61 | 452 | ||
C3H8 | Propane | 1 | A1 | 3114 | 2977 | 0.956 | 62 | 453 |
2 | A1 | 3046 | 2962 | 0.973 | 62 | 454 | ||
3 | A1 | 3043 | 2887 | 0.949 | 62 | 455 | ||
4 | A1 | 1528 | 1476 | 0.966 | 62 | 456 | ||
5 | A1 | 1507 | 1462 | 0.970 | 62 | 457 | ||
6 | A1 | 1432 | 1392 | 0.972 | 62 | 458 | ||
7 | A1 | 1189 | 1158 | 0.974 | 62 | 459 | ||
8 | A1 | 883 | 869 | 0.984 | 62 | 460 | ||
9 | A1 | 369 | 369 | 1.001 | 62 | 461 | ||
10 | A2 | 3102 | 2967 | 0.957 | 62 | 462 | ||
11 | A2 | 1506 | 1451 | 0.963 | 62 | 463 | ||
12 | A2 | 1330 | 1278 | 0.961 | 62 | 464 | ||
13 | A2 | 918 | 940 | 1.024 | 62 | 465 | ||
14 | A2 | 217 | 216 | 0.993 | 62 | 466 | ||
15 | B1 | 3112 | 2973 | 0.955 | 62 | 467 | ||
16 | B1 | 3065 | 2968 | 0.968 | 62 | 468 | ||
17 | B1 | 1524 | 1472 | 0.966 | 62 | 469 | ||
18 | B1 | 1227 | 1192 | 0.972 | 62 | 470 | ||
19 | B1 | 753 | 748 | 0.993 | 62 | 471 | ||
20 | B1 | 271 | 268 | 0.990 | 62 | 472 | ||
21 | B2 | 3112 | 2968 | 0.954 | 62 | 473 | ||
22 | B2 | 3043 | 2887 | 0.949 | 62 | 474 | ||
23 | B2 | 1511 | 1464 | 0.969 | 62 | 475 | ||
24 | B2 | 1415 | 1378 | 0.974 | 62 | 476 | ||
25 | B2 | 1380 | 1338 | 0.970 | 62 | 477 | ||
26 | B2 | 1071 | 1054 | 0.984 | 62 | 478 | ||
27 | B2 | 939 | 922 | 0.982 | 62 | 479 | ||
C4H8 | cyclobutane | 1 | A1 | 3168 | 2951 | 0.931 | 63 | 480 |
2 | A1 | 3062 | 2862 | 0.935 | 63 | 481 | ||
3 | A1 | 1536 | 1468 | 0.956 | 63 | 482 | ||
4 | A1 | 1102 | 1153 | 1.047 | 63 | 483 | ||
5 | A1 | 995 | 1004 | 1.009 | 63 | 484 | ||
6 | A1 | 731 | 199 | 0.272 | 63 | 485 | ||
7 | A2 | 1197 | 1260 | 1.053 | 63 | 486 | ||
8 | A2 | 840 | 941 | 1.121 | 63 | 487 | ||
9 | B1 | 1238 | 1231 | 0.995 | 63 | 488 | ||
10 | B1 | 1204 | 1142 | 0.949 | 63 | 489 | ||
11 | B1 | 930 | 928 | 0.998 | 63 | 490 | ||
12 | B2 | 3141 | 2973 | 0.947 | 63 | 491 | ||
13 | B2 | 3079 | 2934 | 0.953 | 63 | 492 | ||
14 | B2 | 1554 | 1440 | 0.926 | 63 | 493 | ||
15 | B2 | 1035 | 883 | 0.853 | 63 | 494 | ||
16 | B2 | 506 | 625 | 1.235 | 63 | 495 | ||
17 | E | 3145 | 2959 | 0.941 | 63 | 496 | ||
18 | E | 3069 | 2862 | 0.933 | 63 | 497 | ||
19 | E | 1504 | 1441 | 0.958 | 63 | 498 | ||
20 | E | 1264 | 1252 | 0.991 | 63 | 499 | ||
21 | E | 1222 | 1217 | 0.996 | 63 | 500 | ||
22 | E | 895 | 893 | 0.998 | 63 | 501 | ||
23 | E | 804 | 746 | 0.927 | 63 | 502 |
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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 |