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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 | ||
0.962 ± 0.022 | 63 | 498 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
H2 | Hydrogen diatomic | 1 | Σg | 4407 | 4161 | 0.944 | 1 | 1 |
BH | Boron monohydride | 1 | Σ | 2373 | 2269 | 0.956 | 2 | 2 |
CN | Cyano radical | 1 | Σ | 2073 | 2042 | 0.985 | 3 | 3 |
N2 | Nitrogen diatomic | 1 | Σg | 2333 | 2330 | 0.999 | 4 | 4 |
1 | Σg | 1754 | 1733 | 0.988 | 4 | 5 | ||
PH | phosphorus monohydride | 1 | Σ | 2371 | 2276 | 0.960 | 5 | 6 |
OH | Hydroxyl radical | 1 | Σ | 3724 | 3570 | 0.959 | 6 | 7 |
BO | boron monoxide | 1 | Σ | 1832 | 1862 | 1.017 | 7 | 8 |
CO | Carbon monoxide | 1 | Σ | 2128 | 2143 | 1.007 | 8 | 9 |
S2 | Sulfur diatomic | 1 | Σg | 689 | 720 | 1.046 | 9 | 10 |
HF | Hydrogen fluoride | 1 | Σ | 4082 | 3961 | 0.970 | 10 | 11 |
CF | Fluoromethylidyne | 1 | Σ | 1234 | 1286 | 1.043 | 11 | 12 |
F2 | Fluorine diatomic | 1 | Σg | 973 | 894 | 0.919 | 12 | 13 |
SiF | silicon monofluoride | 1 | Σ | 788 | 848 | 1.076 | 13 | 14 |
ClF | Chlorine monofluoride | 1 | Σ | 777 | 773 | 0.995 | 14 | 15 |
SCl | sulfur monochloride | 1 | Σ | 554 | 577 | 1.041 | 15 | 16 |
MgH2 | magnesium dihydride | 2 | Σu | 1629 | 1572 | 0.965 | 16 | 17 |
3 | Πu | 450 | 440 | 0.976 | 16 | 18 | ||
NH2 | Amino radical | 1 | A1 | 3377 | 3219 | 0.953 | 17 | 19 |
2 | A1 | 1527 | 1497 | 0.981 | 17 | 20 | ||
3 | B2 | 3478 | 3301 | 0.949 | 17 | 21 | ||
H2O | Water | 1 | A1 | 3809 | 3657 | 0.960 | 18 | 22 |
2 | A1 | 1628 | 1595 | 0.980 | 18 | 23 | ||
3 | B2 | 3928 | 3756 | 0.956 | 18 | 24 | ||
HBO | Boron hydride oxide | 1 | Σ | 2903 | 2850 | 0.982 | 19 | 25 |
2 | Σ | 1796 | 1826 | 1.016 | 19 | 26 | ||
3 | Π | 777 | 756 | 0.973 | 19 | 27 | ||
CO2 | Carbon dioxide | 1 | Σg | 1325 | 1333 | 1.006 | 20 | 28 |
2 | Σu | 2369 | 2349 | 0.991 | 20 | 29 | ||
3 | Πu | 660 | 667 | 1.010 | 20 | 30 | ||
N2O | Nitrous oxide | 1 | Σ | 2257 | 2224 | 0.985 | 21 | 31 |
2 | Σ | 1299 | 1285 | 0.989 | 21 | 32 | ||
3 | Π | 577 | 589 | 1.021 | 21 | 33 | ||
H2S | Hydrogen sulfide | 1 | A1 | 2709 | 2615 | 0.965 | 22 | 34 |
2 | A1 | 1192 | 1183 | 0.992 | 22 | 35 | ||
3 | B2 | 2729 | 2626 | 0.962 | 22 | 36 | ||
CF2 | Difluoromethylene | 1 | A1 | 1188 | 1225 | 1.031 | 23 | 37 |
2 | A1 | 649 | 667 | 1.028 | 23 | 38 | ||
3 | B2 | 1064 | 1114 | 1.047 | 23 | 39 | ||
AlH3 | aluminum trihydride | 1 | A1' | 1934 | 1900 | 0.982 | 24 | 40 |
2 | A2" | 725 | 698 | 0.962 | 24 | 41 | ||
3 | E' | 1941 | 1883 | 0.970 | 24 | 42 | ||
4 | E' | 798 | 783 | 0.981 | 24 | 43 | ||
NH3 | Ammonia | 1 | A1 | 3476 | 3337 | 0.960 | 25 | 44 |
2 | A1 | 1037 | 950 | 0.916 | 25 | 45 | ||
3 | E | 3614 | 3444 | 0.953 | 25 | 46 | ||
4 | E | 1651 | 1627 | 0.985 | 25 | 47 | ||
C2N2 | Cyanogen | 1 | Σg | 2342 | 2330 | 0.995 | 26 | 48 |
2 | Σg | 874 | 846 | 0.967 | 26 | 49 | ||
3 | Σu | 2159 | 2158 | 0.999 | 26 | 50 | ||
4 | Πg | 523 | 503 | 0.961 | 26 | 51 | ||
5 | Πu | 242 | 234 | 0.966 | 26 | 52 | ||
PH3 | Phosphine | 1 | A1 | 2411 | 2323 | 0.964 | 27 | 53 |
2 | A1 | 1012 | 992 | 0.981 | 27 | 54 | ||
3 | E | 2426 | 2328 | 0.960 | 27 | 55 | ||
4 | E | 1139 | 1118 | 0.981 | 27 | 56 | ||
H2CO | Formaldehyde | 1 | A1 | 2938 | 2782 | 0.947 | 28 | 57 |
2 | A1 | 1767 | 1746 | 0.988 | 28 | 58 | ||
3 | A1 | 1523 | 1500 | 0.985 | 28 | 59 | ||
4 | B1 | 1195 | 1167 | 0.976 | 28 | 60 | ||
5 | B2 | 3012 | 2843 | 0.944 | 28 | 61 | ||
6 | B2 | 1251 | 1249 | 0.998 | 28 | 62 | ||
H2O2 | Hydrogen peroxide | 1 | A | 3772 | 3599 | 0.954 | 29 | 63 |
2 | A | 1432 | 1402 | 0.979 | 29 | 64 | ||
3 | A | 912 | 877 | 0.962 | 29 | 65 | ||
4 | A | 382 | 371 | 0.972 | 29 | 66 | ||
5 | B | 3773 | 3608 | 0.956 | 29 | 67 | ||
6 | B | 1320 | 1266 | 0.959 | 29 | 68 | ||
H2CS | Thioformaldehyde | 1 | A1 | 3095 | 2971 | 0.960 | 30 | 69 |
2 | A1 | 1487 | 1456 | 0.979 | 30 | 70 | ||
3 | A1 | 1075 | 1059 | 0.985 | 30 | 71 | ||
4 | B1 | 1031 | 990 | 0.960 | 30 | 72 | ||
5 | B2 | 3192 | 3025 | 0.948 | 30 | 73 | ||
6 | B2 | 1003 | 991 | 0.988 | 30 | 74 | ||
H2S2 | Disulfane | 1 | A | 2664 | 2556 | 0.959 | 31 | 75 |
2 | A | 885 | 882 | 0.997 | 31 | 76 | ||
3 | A | 502 | 515 | 1.025 | 31 | 77 | ||
4 | A | 426 | 417 | 0.981 | 31 | 78 | ||
5 | B | 2667 | 2559 | 0.959 | 31 | 79 | ||
6 | B | 881 | 878 | 0.997 | 31 | 80 | ||
ClF3 | Chlorine trifluoride | 1 | A1 | 735 | 752 | 1.023 | 32 | 81 |
2 | A1 | 512 | 529 | 1.034 | 32 | 82 | ||
3 | A1 | 275 | 328 | 1.191 | 32 | 83 | ||
4 | B1 | 305 | 328 | 1.074 | 32 | 84 | ||
5 | B2 | 705 | 702 | 0.996 | 32 | 85 | ||
6 | B2 | 378 | 442 | 1.170 | 32 | 86 | ||
CH4 | Methane | 1 | A1 | 3050 | 2917 | 0.956 | 33 | 87 |
2 | E | 1540 | 1534 | 0.996 | 33 | 88 | ||
3 | T2 | 3175 | 3019 | 0.951 | 33 | 89 | ||
4 | T2 | 1319 | 1306 | 0.990 | 33 | 90 | ||
SiH4 | Silane | 1 | A1 | 2246 | 2187 | 0.974 | 34 | 91 |
2 | E | 983 | 975 | 0.992 | 34 | 92 | ||
3 | T2 | 2254 | 2191 | 0.972 | 34 | 93 | ||
4 | T2 | 920 | 914 | 0.993 | 34 | 94 | ||
NH2OH | hydroxylamine | 1 | A' | 3823 | 3650 | 0.955 | 35 | 95 |
2 | A' | 3456 | 3294 | 0.953 | 35 | 96 | ||
3 | A' | 1648 | 1605 | 0.974 | 35 | 97 | ||
4 | A' | 1392 | 1353 | 0.972 | 35 | 98 | ||
5 | A' | 1148 | 1115 | 0.971 | 35 | 99 | ||
6 | A' | 919 | 895 | 0.974 | 35 | 100 | ||
7 | A" | 3545 | 3359 | 0.948 | 35 | 101 | ||
8 | A" | 1329 | 1295 | 0.974 | 35 | 102 | ||
9 | A" | 402 | 386 | 0.960 | 35 | 103 | ||
HCOOH | Formic acid | 1 | A' | 3733 | 3570 | 0.956 | 36 | 104 |
2 | A' | 3107 | 2943 | 0.947 | 36 | 105 | ||
3 | A' | 1784 | 1770 | 0.992 | 36 | 106 | ||
4 | A' | 1394 | 1387 | 0.995 | 36 | 107 | ||
5 | A' | 1300 | 1229 | 0.946 | 36 | 108 | ||
6 | A' | 1122 | 1105 | 0.985 | 36 | 109 | ||
7 | A' | 621 | 625 | 1.007 | 36 | 110 | ||
8 | A" | 1049 | 1033 | 0.985 | 36 | 111 | ||
9 | A" | 678 | 638 | 0.942 | 36 | 112 | ||
CH3F | Methyl fluoride | 1 | A1 | 3070 | 2930 | 0.954 | 37 | 113 |
2 | A1 | 1462 | 1464 | 1.001 | 37 | 114 | ||
3 | A1 | 1029 | 1049 | 1.019 | 37 | 115 | ||
4 | E | 3172 | 3006 | 0.948 | 37 | 116 | ||
5 | E | 1477 | 1467 | 0.993 | 37 | 117 | ||
6 | E | 1181 | 1182 | 1.001 | 37 | 118 | ||
CH3Cl | Methyl chloride | 1 | A1 | 3095 | 2966 | 0.958 | 38 | 119 |
2 | A1 | 1357 | 1355 | 0.998 | 38 | 120 | ||
3 | A1 | 724 | 732 | 1.011 | 38 | 121 | ||
4 | E | 3209 | 3042 | 0.948 | 38 | 122 | ||
5 | E | 1462 | 1455 | 0.995 | 38 | 123 | ||
6 | E | 1020 | 1015 | 0.995 | 38 | 124 | ||
SiH2Cl2 | dichlorosilane | 1 | A1 | 2293 | 2224 | 0.970 | 39 | 125 |
2 | A1 | 945 | 954 | 1.009 | 39 | 126 | ||
3 | A1 | 510 | 527 | 1.034 | 39 | 127 | ||
4 | A1 | 179 | 188 | 1.051 | 39 | 128 | ||
5 | A2 | 705 | 710 | 1.008 | 39 | 129 | ||
6 | B1 | 2315 | 2237 | 0.966 | 39 | 130 | ||
7 | B1 | 590 | 602 | 1.020 | 39 | 131 | ||
8 | B2 | 864 | 876 | 1.014 | 39 | 132 | ||
9 | B2 | 567 | 590 | 1.040 | 39 | 133 | ||
CHCl3 | Chloroform | 1 | A1 | 3200 | 3034 | 0.948 | 40 | 134 |
2 | A1 | 670 | 680 | 1.014 | 40 | 135 | ||
3 | A1 | 366 | 366 | 0.999 | 40 | 136 | ||
4 | E | 1222 | 1220 | 0.998 | 40 | 137 | ||
5 | E | 757 | 774 | 1.022 | 40 | 138 | ||
6 | E | 261 | 260 | 0.996 | 40 | 139 | ||
CCl4 | Carbon tetrachloride | 1 | A1 | 458 | 459 | 1.001 | 41 | 140 |
2 | E | 218 | 217 | 0.994 | 41 | 141 | ||
3 | T2 | 769 | 776 | 1.009 | 41 | 142 | ||
4 | T2 | 316 | 314 | 0.993 | 41 | 143 | ||
CH2BrCl | Methane, bromochloro- | 1 | A' | 3147 | 3003 | 0.954 | 42 | 144 |
2 | A' | 1426 | 1482 | 1.039 | 42 | 145 | ||
3 | A' | 1240 | 1231 | 0.993 | 42 | 146 | ||
4 | A' | 734 | 744 | 1.013 | 42 | 147 | ||
5 | A' | 610 | 614 | 1.007 | 42 | 148 | ||
6 | A' | 227 | 229 | 1.010 | 42 | 149 | ||
7 | A" | 3241 | 3066 | 0.946 | 42 | 150 | ||
8 | A" | 1143 | 1128 | 0.987 | 42 | 151 | ||
9 | A" | 852 | 852 | 1.000 | 42 | 152 | ||
C2H4 | Ethylene | 1 | Ag | 3176 | 3026 | 0.953 | 43 | 153 |
2 | Ag | 1680 | 1623 | 0.966 | 43 | 154 | ||
3 | Ag | 1374 | 1342 | 0.977 | 43 | 155 | ||
4 | Au | 1050 | 1023 | 0.974 | 43 | 156 | ||
5 | B1u | 3161 | 2989 | 0.946 | 43 | 157 | ||
6 | B1u | 1469 | 1444 | 0.983 | 43 | 158 | ||
7 | B2g | 977 | 940 | 0.962 | 43 | 159 | ||
8 | B2u | 3274 | 3105 | 0.948 | 43 | 160 | ||
9 | B2u | 827 | 826 | 0.999 | 43 | 161 | ||
10 | B3g | 3246 | 3086 | 0.951 | 43 | 162 | ||
11 | B3g | 1236 | 1217 | 0.985 | 43 | 163 | ||
12 | B3u | 986 | 949 | 0.963 | 43 | 164 | ||
N2H4 | Hydrazine | 1 | A | 3580 | 3398 | 0.949 | 44 | 165 |
2 | A | 3478 | 3329 | 0.957 | 44 | 166 | ||
3 | A | 1676 | 1642 | 0.980 | 44 | 167 | ||
4 | A | 1332 | 1275 | 0.957 | 44 | 168 | ||
5 | A | 1118 | 1076 | 0.963 | 44 | 169 | ||
6 | A | 822 | 780 | 0.948 | 44 | 170 | ||
7 | A | 433 | 377 | 0.871 | 44 | 171 | ||
8 | B | 3584 | 3350 | 0.935 | 44 | 172 | ||
9 | B | 3470 | 3314 | 0.955 | 44 | 173 | ||
10 | B | 1659 | 1628 | 0.981 | 44 | 174 | ||
11 | B | 1294 | 1275 | 0.985 | 44 | 175 | ||
12 | B | 993 | 966 | 0.973 | 44 | 176 | ||
CH3OH | Methyl alcohol | 1 | A' | 3846 | 3681 | 0.957 | 45 | 177 |
2 | A' | 3160 | 3000 | 0.949 | 45 | 178 | ||
3 | A' | 3030 | 2844 | 0.938 | 45 | 179 | ||
4 | A' | 1496 | 1477 | 0.987 | 45 | 180 | ||
5 | A' | 1463 | 1455 | 0.995 | 45 | 181 | ||
6 | A' | 1369 | 1345 | 0.983 | 45 | 182 | ||
7 | A' | 1075 | 1060 | 0.986 | 45 | 183 | ||
8 | A' | 1047 | 1033 | 0.986 | 45 | 184 | ||
9 | A" | 3094 | 2960 | 0.957 | 45 | 185 | ||
10 | A" | 1484 | 1477 | 0.995 | 45 | 186 | ||
11 | A" | 1166 | 1165 | 0.999 | 45 | 187 | ||
12 | A" | 306 | 200 | 0.653 | 45 | 188 | ||
CH2NOH | formaldoxime | 1 | A' | 3820 | 3650 | 0.956 | 46 | 189 |
2 | A' | 3274 | 3110 | 0.950 | 46 | 190 | ||
3 | A' | 3132 | 2973 | 0.949 | 46 | 191 | ||
4 | A' | 1690 | 1639 | 0.970 | 46 | 192 | ||
5 | A' | 1448 | 1410 | 0.974 | 46 | 193 | ||
6 | A' | 1349 | 1319 | 0.978 | 46 | 194 | ||
7 | A' | 1172 | 1166 | 0.995 | 46 | 195 | ||
8 | A' | 909 | 893 | 0.982 | 46 | 196 | ||
9 | A' | 533 | 530 | 0.995 | 46 | 197 | ||
10 | A" | 977 | 953 | 0.975 | 46 | 198 | ||
11 | A" | 794 | 774 | 0.975 | 46 | 199 | ||
12 | A" | 435 | 400 | 0.921 | 46 | 200 | ||
CH3SH | Methanethiol | 1 | A' | 3176 | 3000 | 0.945 | 47 | 201 |
2 | A' | 3077 | 2931 | 0.952 | 47 | 202 | ||
3 | A' | 2704 | 2597 | 0.961 | 47 | 203 | ||
4 | A' | 1467 | 1475 | 1.005 | 47 | 204 | ||
5 | A' | 1339 | 1335 | 0.997 | 47 | 205 | ||
6 | A' | 1088 | 1074 | 0.987 | 47 | 206 | ||
7 | A' | 794 | 803 | 1.012 | 47 | 207 | ||
8 | A' | 706 | 708 | 1.002 | 47 | 208 | ||
9 | A" | 3178 | 3000 | 0.944 | 47 | 209 | ||
10 | A" | 1457 | 1430 | 0.982 | 47 | 210 | ||
11 | A" | 966 | 976 | 1.011 | 47 | 211 | ||
CF2CCl2 | difluorodichloroethylene | 1 | A1 | 1792 | 1749 | 0.976 | 48 | 212 |
2 | A1 | 1025 | 1032 | 1.007 | 48 | 213 | ||
3 | A1 | 618 | 622 | 1.006 | 48 | 214 | ||
4 | A1 | 431 | 434 | 1.007 | 48 | 215 | ||
5 | A1 | 257 | 258 | 1.005 | 48 | 216 | ||
6 | A2 | 154 | 167 | 1.081 | 48 | 217 | ||
7 | B1 | 584 | 564 | 0.965 | 48 | 218 | ||
8 | B1 | 322 | 323 | 1.003 | 48 | 219 | ||
9 | B2 | 1305 | 1327 | 1.017 | 48 | 220 | ||
10 | B2 | 980 | 989 | 1.009 | 48 | 221 | ||
11 | B2 | 456 | 459 | 1.006 | 48 | 222 | ||
12 | B2 | 184 | 192 | 1.046 | 48 | 223 | ||
CH2CCH2 | allene | 1 | A1 | 3159 | 3015 | 0.954 | 49 | 224 |
2 | A1 | 1472 | 1443 | 0.980 | 49 | 225 | ||
3 | A1 | 1100 | 1073 | 0.975 | 49 | 226 | ||
4 | B1 | 875 | 865 | 0.989 | 49 | 227 | ||
5 | B2 | 3158 | 3007 | 0.952 | 49 | 228 | ||
6 | B2 | 2036 | 1957 | 0.961 | 49 | 229 | ||
7 | B2 | 1418 | 1398 | 0.986 | 49 | 230 | ||
8 | E | 3248 | 3086 | 0.950 | 49 | 231 | ||
9 | E | 1001 | 999 | 0.998 | 49 | 232 | ||
10 | E | 873 | 841 | 0.964 | 49 | 233 | ||
11 | E | 339 | 355 | 1.047 | 49 | 234 | ||
CH3NH2 | methyl amine | 1 | A' | 3513 | 3361 | 0.957 | 50 | 235 |
2 | A' | 3101 | 2961 | 0.955 | 50 | 236 | ||
3 | A' | 3011 | 2820 | 0.937 | 50 | 237 | ||
4 | A' | 1654 | 1623 | 0.981 | 50 | 238 | ||
5 | A' | 1488 | 1473 | 0.990 | 50 | 239 | ||
6 | A' | 1446 | 1430 | 0.989 | 50 | 240 | ||
7 | A' | 1168 | 1130 | 0.967 | 50 | 241 | ||
8 | A' | 1069 | 1044 | 0.977 | 50 | 242 | ||
9 | A' | 834 | 780 | 0.935 | 50 | 243 | ||
10 | A" | 3598 | 3427 | 0.952 | 50 | 244 | ||
11 | A" | 3139 | 2985 | 0.951 | 50 | 245 | ||
12 | A" | 1507 | 1485 | 0.985 | 50 | 246 | ||
13 | A" | 1344 | 1335 | 0.994 | 50 | 247 | ||
14 | A" | 972 | 50 | 248 | ||||
15 | A" | 307 | 268 | 0.873 | 50 | 249 | ||
CH3CHO | Acetaldehyde | 1 | A' | 3176 | 3014 | 0.949 | 51 | 250 |
2 | A' | 3049 | 2923 | 0.959 | 51 | 251 | ||
3 | A' | 2928 | 2716 | 0.928 | 51 | 252 | ||
4 | A' | 1771 | 1743 | 0.984 | 51 | 253 | ||
5 | A' | 1444 | 1433 | 0.992 | 51 | 254 | ||
6 | A' | 1415 | 1395 | 0.986 | 51 | 255 | ||
7 | A' | 1366 | 1352 | 0.989 | 51 | 256 | ||
8 | A' | 1131 | 1114 | 0.985 | 51 | 257 | ||
9 | A' | 897 | 867 | 0.967 | 51 | 258 | ||
10 | A' | 504 | 509 | 1.010 | 51 | 259 | ||
11 | A" | 3120 | 2964 | 0.950 | 51 | 260 | ||
12 | A" | 1455 | 1431 | 0.983 | 51 | 261 | ||
13 | A" | 1124 | 1102 | 0.980 | 51 | 262 | ||
14 | A" | 769 | 764 | 0.993 | 51 | 263 | ||
15 | A" | 161 | 150 | 0.931 | 51 | 264 | ||
C2H4S | Thiirane | 1 | A1 | 3156 | 3014 | 0.955 | 52 | 265 |
2 | A1 | 1495 | 1457 | 0.975 | 52 | 266 | ||
5 | A1 | 626 | 627 | 1.001 | 52 | 267 | ||
11 | B1 | 830 | 824 | 0.993 | 52 | 268 | ||
12 | B2 | 3153 | 3013 | 0.956 | 52 | 269 | ||
14 | B2 | 1057 | 1051 | 0.994 | 52 | 270 | ||
B2H6 | Diborane | 1 | Ag | 2629 | 2530 | 0.963 | 53 | 271 |
2 | Ag | 2174 | 2088 | 0.960 | 53 | 272 | ||
3 | Ag | 1198 | 1183 | 0.987 | 53 | 273 | ||
4 | Ag | 804 | 790 | 0.982 | 53 | 274 | ||
5 | Au | 842 | 833 | 0.989 | 53 | 275 | ||
6 | B1g | 2707 | 2596 | 0.959 | 53 | 276 | ||
7 | B1g | 934 | 915 | 0.980 | 53 | 277 | ||
8 | B1u | 1997 | 1930 | 0.966 | 53 | 278 | ||
9 | B1u | 988 | 973 | 0.984 | 53 | 279 | ||
10 | B2g | 1872 | 1760 | 0.940 | 53 | 280 | ||
11 | B2g | 885 | 860 | 0.972 | 53 | 281 | ||
12 | B2u | 2725 | 2609 | 0.957 | 53 | 282 | ||
13 | B2u | 953 | 949 | 0.996 | 53 | 283 | ||
14 | B2u | 363 | 369 | 1.016 | 53 | 284 | ||
15 | B3g | 1031 | 1020 | 0.989 | 53 | 285 | ||
16 | B3u | 2613 | 2520 | 0.964 | 53 | 286 | ||
17 | B3u | 1727 | 1603 | 0.928 | 53 | 287 | ||
18 | B3u | 1186 | 1172 | 0.988 | 53 | 288 | ||
C2H6 | Ethane | 1 | A1g | 3056 | 2954 | 0.966 | 54 | 289 |
2 | A1g | 1416 | 1388 | 0.980 | 54 | 290 | ||
3 | A1g | 1018 | 995 | 0.977 | 54 | 291 | ||
4 | A1u | 314 | 289 | 0.920 | 54 | 292 | ||
5 | A2u | 3054 | 2896 | 0.948 | 54 | 293 | ||
6 | A2u | 1389 | 1379 | 0.993 | 54 | 294 | ||
7 | Eg | 3117 | 2969 | 0.952 | 54 | 295 | ||
8 | Eg | 1489 | 1468 | 0.986 | 54 | 296 | ||
9 | Eg | 1215 | 1190 | 0.979 | 54 | 297 | ||
10 | Eu | 3139 | 2985 | 0.951 | 54 | 298 | ||
11 | Eu | 1490 | 1469 | 0.986 | 54 | 299 | ||
12 | Eu | 818 | 822 | 1.004 | 54 | 300 | ||
Si2H6 | disilane | 1 | A1g | 2230 | 2152 | 0.965 | 55 | 301 |
2 | A1g | 922 | 909 | 0.986 | 55 | 302 | ||
3 | A1g | 429 | 434 | 1.013 | 55 | 303 | ||
4 | A1u | 135 | 131 | 0.971 | 55 | 304 | ||
5 | A2u | 2222 | 2154 | 0.970 | 55 | 305 | ||
6 | A2u | 847 | 844 | 0.996 | 55 | 306 | ||
7 | Eg | 2231 | 2155 | 0.966 | 55 | 307 | ||
8 | Eg | 949 | 929 | 0.979 | 55 | 308 | ||
9 | Eg | 634 | 625 | 0.986 | 55 | 309 | ||
10 | Eu | 2241 | 2179 | 0.972 | 55 | 310 | ||
11 | Eu | 963 | 940 | 0.975 | 55 | 311 | ||
12 | Eu | 369 | 379 | 1.027 | 55 | 312 | ||
C3H4N2 | 1H-Imidazole | 1 | A' | 3669 | 3517 | 0.959 | 56 | 313 |
2 | A' | 3305 | 3143 | 0.951 | 56 | 314 | ||
3 | A' | 3282 | 3123 | 0.952 | 56 | 315 | ||
4 | A' | 3277 | 3110 | 0.949 | 56 | 316 | ||
5 | A' | 1548 | 1448 | 0.936 | 56 | 317 | ||
6 | A' | 1497 | 1404 | 0.938 | 56 | 318 | ||
7 | A' | 1443 | 1328 | 0.920 | 56 | 319 | ||
8 | A' | 1366 | 1265 | 0.926 | 56 | 320 | ||
9 | A' | 1275 | 1188 | 0.932 | 56 | 321 | ||
10 | A' | 1164 | 1098 | 0.943 | 56 | 322 | ||
11 | A' | 1142 | 1062 | 0.930 | 56 | 323 | ||
12 | A' | 1094 | 1013 | 0.926 | 56 | 324 | ||
13 | A' | 1073 | 988 | 0.921 | 56 | 325 | ||
14 | A' | 938 | 923 | 0.984 | 56 | 326 | ||
15 | A' | 900 | 898 | 0.998 | 56 | 327 | ||
16 | A" | 861 | 831 | 0.965 | 56 | 328 | ||
17 | A" | 814 | 758 | 0.931 | 56 | 329 | ||
18 | A" | 731 | 674 | 0.922 | 56 | 330 | ||
19 | A" | 678 | 663 | 0.978 | 56 | 331 | ||
20 | A" | 644 | 621 | 0.965 | 56 | 332 | ||
21 | A" | 543 | 539 | 0.992 | 56 | 333 | ||
CH3CH2OH | Ethanol | 1 | A' | 3842 | 3653 | 0.951 | 57 | 334 |
2 | A' | 3142 | 2984 | 0.950 | 57 | 335 | ||
3 | A' | 3062 | 2939 | 0.960 | 57 | 336 | ||
4 | A' | 3021 | 2900 | 0.960 | 57 | 337 | ||
5 | A' | 1516 | 1490 | 0.983 | 57 | 338 | ||
6 | A' | 1488 | 1464 | 0.983 | 57 | 339 | ||
7 | A' | 1444 | 1412 | 0.977 | 57 | 340 | ||
8 | A' | 1388 | 1371 | 0.988 | 57 | 341 | ||
9 | A' | 1272 | 1256 | 0.988 | 57 | 342 | ||
10 | A' | 1099 | 1091 | 0.993 | 57 | 343 | ||
11 | A' | 1048 | 1028 | 0.981 | 57 | 344 | ||
12 | A' | 900 | 888 | 0.986 | 57 | 345 | ||
13 | A' | 416 | 417 | 1.002 | 57 | 346 | ||
14 | A" | 3149 | 2991 | 0.950 | 57 | 347 | ||
15 | A" | 3059 | 2910 | 0.951 | 57 | 348 | ||
16 | A" | 1470 | 1446 | 0.984 | 57 | 349 | ||
17 | A" | 1295 | 1275 | 0.984 | 57 | 350 | ||
18 | A" | 1175 | 1161 | 0.988 | 57 | 351 | ||
19 | A" | 817 | 812 | 0.994 | 57 | 352 | ||
20 | A" | 300 | 251 | 0.837 | 57 | 353 | ||
21 | A" | 239 | 200 | 0.836 | 57 | 354 | ||
C4H6 | Bicyclo[1.1.0]butane | 1 | A1 | 3279 | 3131 | 0.955 | 58 | 355 |
2 | A1 | 3198 | 3044 | 0.952 | 58 | 356 | ||
3 | A1 | 3084 | 2935 | 0.952 | 58 | 357 | ||
4 | A1 | 1526 | 1501 | 0.984 | 58 | 358 | ||
5 | A1 | 1292 | 1266 | 0.980 | 58 | 359 | ||
6 | A1 | 1104 | 1081 | 0.979 | 58 | 360 | ||
7 | A1 | 858 | 839 | 0.978 | 58 | 361 | ||
8 | A1 | 664 | 657 | 0.990 | 58 | 362 | ||
9 | A1 | 417 | 423 | 1.014 | 58 | 363 | ||
10 | A2 | 1178 | 1172 | 0.995 | 58 | 364 | ||
11 | A2 | 1074 | 1063 | 0.990 | 58 | 365 | ||
12 | A2 | 917 | 909 | 0.991 | 58 | 366 | ||
13 | A2 | 856 | 838 | 0.978 | 58 | 367 | ||
14 | B1 | 3266 | 3120 | 0.955 | 58 | 368 | ||
15 | B1 | 1163 | 1110 | 0.955 | 58 | 369 | ||
16 | B1 | 1128 | 1092 | 0.968 | 58 | 370 | ||
17 | B1 | 995 | 980 | 0.985 | 58 | 371 | ||
18 | B1 | 740 | 737 | 0.995 | 58 | 372 | ||
19 | B2 | 3201 | 3044 | 0.951 | 58 | 373 | ||
20 | B2 | 3089 | 2969 | 0.961 | 58 | 374 | ||
21 | B2 | 1487 | 1485 | 0.998 | 58 | 375 | ||
22 | B2 | 1317 | 1261 | 0.958 | 58 | 376 | ||
23 | B2 | 1105 | 1081 | 0.978 | 58 | 377 | ||
24 | B2 | 941 | 935 | 0.994 | 58 | 378 | ||
CH3CH2CHO | Propanal | 1 | A' | 3150 | 2981 | 0.946 | 59 | 379 |
2 | A' | 3070 | 2904 | 0.946 | 59 | 380 | ||
3 | A' | 3036 | 2895 | 0.953 | 59 | 381 | ||
4 | A' | 2922 | 2809 | 0.961 | 59 | 382 | ||
5 | A' | 1766 | 1743 | 0.987 | 59 | 383 | ||
6 | A' | 1487 | 1460 | 0.982 | 59 | 384 | ||
7 | A' | 1442 | 1416 | 0.982 | 59 | 385 | ||
8 | A' | 1412 | 1390 | 0.985 | 59 | 386 | ||
9 | A' | 1398 | 1376 | 0.984 | 59 | 387 | ||
10 | A' | 1363 | 1335 | 0.980 | 59 | 388 | ||
11 | A' | 1117 | 1093 | 0.979 | 59 | 389 | ||
12 | A' | 1005 | 993 | 0.988 | 59 | 390 | ||
13 | A' | 866 | 848 | 0.979 | 59 | 391 | ||
14 | A' | 666 | 668 | 1.003 | 59 | 392 | ||
15 | A' | 253 | 271 | 1.070 | 59 | 393 | ||
16 | A" | 3152 | 2992 | 0.949 | 59 | 394 | ||
17 | A" | 3068 | 2942 | 0.959 | 59 | 395 | ||
18 | A" | 1481 | 1451 | 0.980 | 59 | 396 | ||
19 | A" | 1275 | 1250 | 0.980 | 59 | 397 | ||
20 | A" | 1139 | 1118 | 0.981 | 59 | 398 | ||
21 | A" | 896 | 892 | 0.995 | 59 | 399 | ||
22 | A" | 667 | 660 | 0.990 | 59 | 400 | ||
23 | A" | 232 | 220 | 0.949 | 59 | 401 | ||
24 | A" | 140 | 135 | 0.961 | 59 | 402 | ||
C3H6O | Oxetane | 1 | A1 | 3108 | 2959 | 0.952 | 60 | 403 |
2 | A1 | 3061 | 2930 | 0.957 | 60 | 404 | ||
3 | A1 | 1538 | 1473 | 0.958 | 60 | 405 | ||
4 | A1 | 1490 | 1461 | 0.980 | 60 | 406 | ||
5 | A1 | 1361 | 1342 | 0.986 | 60 | 407 | ||
6 | A1 | 1045 | 1134 | 1.085 | 60 | 408 | ||
7 | A1 | 917 | 1018 | 1.110 | 60 | 409 | ||
8 | A1 | 808 | 908 | 1.124 | 60 | 410 | ||
9 | A2 | 3109 | 3000 | 0.965 | 60 | 411 | ||
10 | A2 | 1233 | 1283 | 1.041 | 60 | 412 | ||
11 | A2 | 1153 | 1185 | 1.028 | 60 | 413 | ||
12 | A2 | 834 | 986 | 1.182 | 60 | 414 | ||
13 | B1 | 3170 | 3007 | 0.949 | 60 | 415 | ||
14 | B1 | 3107 | 2940 | 0.946 | 60 | 416 | ||
15 | B1 | 1193 | 1225 | 1.027 | 60 | 417 | ||
16 | B1 | 1138 | 1142 | 1.003 | 60 | 418 | ||
17 | B1 | 765 | 836 | 1.093 | 60 | 419 | ||
18 | B1 | 38i | 90 | -2.339 | 60 | 420 | ||
19 | B2 | 3054 | 2966 | 0.971 | 60 | 421 | ||
20 | B2 | 1511 | 1508 | 0.998 | 60 | 422 | ||
21 | B2 | 1299 | 1458 | 1.122 | 60 | 423 | ||
22 | B2 | 1250 | 1363 | 1.090 | 60 | 424 | ||
23 | B2 | 1020 | 1228 | 1.204 | 60 | 425 | ||
24 | B2 | 951 | 936 | 0.985 | 60 | 426 | ||
CH3OCH2CN | Methoxyacetonitrile | 1 | A | 3179 | 3018 | 0.949 | 61 | 427 |
2 | A | 3141 | 2985 | 0.950 | 61 | 428 | ||
3 | A | 3097 | 2958 | 0.955 | 61 | 429 | ||
4 | A | 3030 | 2945 | 0.972 | 61 | 430 | ||
5 | A | 3024 | 2922 | 0.966 | 61 | 431 | ||
6 | A | 2266 | 2245 | 0.991 | 61 | 432 | ||
7 | A | 1491 | 1472 | 0.987 | 61 | 433 | ||
8 | A | 1479 | 1452 | 0.982 | 61 | 434 | ||
9 | A | 1467 | 1439 | 0.981 | 61 | 435 | ||
10 | A | 1457 | 1431 | 0.982 | 61 | 436 | ||
11 | A | 1372 | 1368 | 0.997 | 61 | 437 | ||
12 | A | 1301 | 1287 | 0.989 | 61 | 438 | ||
13 | A | 1209 | 1199 | 0.991 | 61 | 439 | ||
14 | A | 1171 | 1161 | 0.992 | 61 | 440 | ||
15 | A | 1141 | 1127 | 0.988 | 61 | 441 | ||
16 | A | 1023 | 1016 | 0.993 | 61 | 442 | ||
17 | A | 935 | 925 | 0.989 | 61 | 443 | ||
18 | A | 897 | 890 | 0.992 | 61 | 444 | ||
19 | A | 590 | 586 | 0.994 | 61 | 445 | ||
20 | A | 388 | 404 | 1.042 | 61 | 446 | ||
21 | A | 348 | 347 | 0.997 | 61 | 447 | ||
22 | A | 249 | 243 | 0.976 | 61 | 448 | ||
23 | A | 173 | 170 | 0.985 | 61 | 449 | ||
24 | A | 112 | 113 | 1.007 | 61 | 450 | ||
C3H8 | Propane | 1 | A1 | 3126 | 2977 | 0.952 | 62 | 451 |
2 | A1 | 3050 | 2962 | 0.971 | 62 | 452 | ||
3 | A1 | 3045 | 2887 | 0.948 | 62 | 453 | ||
4 | A1 | 1500 | 1476 | 0.984 | 62 | 454 | ||
5 | A1 | 1479 | 1462 | 0.988 | 62 | 455 | ||
6 | A1 | 1409 | 1392 | 0.988 | 62 | 456 | ||
7 | A1 | 1176 | 1158 | 0.985 | 62 | 457 | ||
8 | A1 | 886 | 869 | 0.981 | 62 | 458 | ||
9 | A1 | 369 | 369 | 1.000 | 62 | 459 | ||
10 | A2 | 3113 | 2967 | 0.953 | 62 | 460 | ||
11 | A2 | 1477 | 1451 | 0.983 | 62 | 461 | ||
12 | A2 | 1311 | 1278 | 0.975 | 62 | 462 | ||
13 | A2 | 904 | 940 | 1.040 | 62 | 463 | ||
14 | A2 | 219 | 216 | 0.985 | 62 | 464 | ||
15 | B1 | 3123 | 2973 | 0.952 | 62 | 465 | ||
16 | B1 | 3081 | 2968 | 0.963 | 62 | 466 | ||
17 | B1 | 1495 | 1472 | 0.984 | 62 | 467 | ||
18 | B1 | 1208 | 1192 | 0.987 | 62 | 468 | ||
19 | B1 | 747 | 748 | 1.001 | 62 | 469 | ||
20 | B1 | 275 | 268 | 0.974 | 62 | 470 | ||
21 | B2 | 3124 | 2968 | 0.950 | 62 | 471 | ||
22 | B2 | 3043 | 2887 | 0.949 | 62 | 472 | ||
23 | B2 | 1483 | 1464 | 0.987 | 62 | 473 | ||
24 | B2 | 1396 | 1378 | 0.987 | 62 | 474 | ||
25 | B2 | 1356 | 1338 | 0.987 | 62 | 475 | ||
26 | B2 | 1077 | 1054 | 0.979 | 62 | 476 | ||
27 | B2 | 925 | 922 | 0.997 | 62 | 477 | ||
C4H8 | cyclobutane | 1 | A1 | 3118 | 2951 | 0.946 | 63 | 478 |
2 | A1 | 3081 | 2862 | 0.929 | 63 | 479 | ||
3 | A1 | 1521 | 1468 | 0.965 | 63 | 480 | ||
4 | A1 | 1174 | 1153 | 0.982 | 63 | 481 | ||
5 | A1 | 1028 | 1004 | 0.977 | 63 | 482 | ||
6 | A1 | 213 | 199 | 0.933 | 63 | 483 | ||
7 | A2 | 1244 | 1260 | 1.013 | 63 | 484 | ||
8 | A2 | 955 | 941 | 0.985 | 63 | 485 | ||
9 | B1 | 1255 | 1231 | 0.981 | 63 | 486 | ||
10 | B1 | 1164 | 1142 | 0.981 | 63 | 487 | ||
11 | B1 | 949 | 928 | 0.978 | 63 | 488 | ||
12 | B2 | 3148 | 2973 | 0.944 | 63 | 489 | ||
13 | B2 | 3072 | 2934 | 0.955 | 63 | 490 | ||
14 | B2 | 1484 | 1440 | 0.970 | 63 | 491 | ||
15 | B2 | 896 | 883 | 0.985 | 63 | 492 | ||
16 | B2 | 632 | 625 | 0.989 | 63 | 493 | ||
17 | E | 3132 | 2959 | 0.945 | 63 | 494 | ||
18 | E | 3074 | 2862 | 0.931 | 63 | 495 | ||
19 | E | 1478 | 1441 | 0.975 | 63 | 496 | ||
20 | E | 1280 | 1252 | 0.978 | 63 | 497 | ||
21 | E | 1246 | 1217 | 0.977 | 63 | 498 | ||
22 | E | 918 | 893 | 0.973 | 63 | 499 | ||
23 | E | 752 | 746 | 0.992 | 63 | 500 |
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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 |