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 | ||
0.955 ± 0.015 | 37 | 264 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
CN | Cyano radical | 1 | Σ | 2185 | 2042 | 0.935 | 1 | 1 |
N2 | Nitrogen diatomic | 1 | Σg | 2496 | 2330 | 0.934 | 2 | 2 |
1 | Σg | 1845 | 1733 | 0.940 | 2 | 3 | ||
PH | phosphorus monohydride | 1 | Σ | 2367 | 2276 | 0.962 | 3 | 4 |
OH | Hydroxyl radical | 1 | Σ | 3796 | 3570 | 0.940 | 4 | 5 |
BO | boron monoxide | 1 | Σ | 1928 | 1862 | 0.966 | 5 | 6 |
S2 | Sulfur diatomic | 1 | Σg | 756 | 720 | 0.952 | 6 | 7 |
CF | Fluoromethylidyne | 1 | Σ | 1334 | 1286 | 0.964 | 7 | 8 |
ClF | Chlorine monofluoride | 1 | Σ | 819 | 773 | 0.944 | 8 | 9 |
NH2 | Amino radical | 1 | A1 | 3415 | 3219 | 0.943 | 9 | 10 |
2 | A1 | 1538 | 1497 | 0.973 | 9 | 11 | ||
3 | B2 | 3509 | 3301 | 0.941 | 9 | 12 | ||
H2O | Water | 1 | A1 | 3899 | 3657 | 0.938 | 10 | 13 |
2 | A1 | 1643 | 1595 | 0.971 | 10 | 14 | ||
3 | B2 | 4004 | 3756 | 0.938 | 10 | 15 | ||
HBO | Boron hydride oxide | 1 | Σ | 2891 | 2850 | 0.986 | 11 | 16 |
2 | Σ | 1880 | 1826 | 0.971 | 11 | 17 | ||
3 | Π | 774 | 756 | 0.976 | 11 | 18 | ||
CO2 | Carbon dioxide | 1 | Σg | 1400 | 1333 | 0.952 | 12 | 19 |
2 | Σu | 2454 | 2349 | 0.957 | 12 | 20 | ||
3 | Πu | 690 | 667 | 0.967 | 12 | 21 | ||
N2O | Nitrous oxide | 1 | Σ | 2400 | 2224 | 0.927 | 13 | 22 |
2 | Σ | 1367 | 1285 | 0.940 | 13 | 23 | ||
3 | Π | 636 | 589 | 0.927 | 13 | 24 | ||
CF2 | Difluoromethylene | 1 | A1 | 1259 | 1225 | 0.973 | 14 | 25 |
2 | A1 | 683 | 667 | 0.977 | 14 | 26 | ||
3 | B2 | 1151 | 1114 | 0.969 | 14 | 27 | ||
NH3 | Ammonia | 1 | A1 | 3520 | 3337 | 0.948 | 15 | 28 |
2 | A1 | 1029 | 950 | 0.923 | 15 | 29 | ||
3 | E | 3649 | 3444 | 0.944 | 15 | 30 | ||
4 | E | 1673 | 1627 | 0.972 | 15 | 31 | ||
PH3 | Phosphine | 1 | A1 | 2414 | 2323 | 0.962 | 16 | 32 |
2 | A1 | 1020 | 992 | 0.972 | 16 | 33 | ||
3 | E | 2425 | 2328 | 0.960 | 16 | 34 | ||
4 | E | 1153 | 1118 | 0.970 | 16 | 35 | ||
H2CO | Formaldehyde | 1 | A1 | 2911 | 2782 | 0.956 | 17 | 36 |
2 | A1 | 1856 | 1746 | 0.941 | 17 | 37 | ||
3 | A1 | 1539 | 1500 | 0.974 | 17 | 38 | ||
4 | B1 | 1214 | 1167 | 0.962 | 17 | 39 | ||
5 | B2 | 2974 | 2843 | 0.956 | 17 | 40 | ||
6 | B2 | 1276 | 1249 | 0.979 | 17 | 41 | ||
H2O2 | Hydrogen peroxide | 1 | A | 3860 | 3599 | 0.932 | 18 | 42 |
2 | A | 1476 | 1402 | 0.950 | 18 | 43 | ||
3 | A | 1020 | 877 | 0.860 | 18 | 44 | ||
4 | A | 387 | 371 | 0.959 | 18 | 45 | ||
5 | B | 3859 | 3608 | 0.935 | 18 | 46 | ||
6 | B | 1363 | 1266 | 0.929 | 18 | 47 | ||
CH4 | Methane | 1 | A1 | 3047 | 2917 | 0.957 | 19 | 48 |
2 | E | 1563 | 1534 | 0.981 | 19 | 49 | ||
3 | T2 | 3167 | 3019 | 0.953 | 19 | 50 | ||
4 | T2 | 1343 | 1306 | 0.972 | 19 | 51 | ||
SiH4 | Silane | 1 | A1 | 2226 | 2187 | 0.982 | 20 | 52 |
2 | E | 982 | 975 | 0.992 | 20 | 53 | ||
3 | T2 | 2227 | 2191 | 0.984 | 20 | 54 | ||
4 | T2 | 923 | 914 | 0.990 | 20 | 55 | ||
NH2OH | hydroxylamine | 1 | A' | 3912 | 3650 | 0.933 | 21 | 56 |
2 | A' | 3496 | 3294 | 0.942 | 21 | 57 | ||
3 | A' | 1683 | 1605 | 0.953 | 21 | 58 | ||
4 | A' | 1419 | 1353 | 0.954 | 21 | 59 | ||
5 | A' | 1154 | 1115 | 0.967 | 21 | 60 | ||
6 | A' | 992 | 895 | 0.903 | 21 | 61 | ||
7 | A" | 3578 | 3359 | 0.939 | 21 | 62 | ||
8 | A" | 1351 | 1295 | 0.958 | 21 | 63 | ||
9 | A" | 432 | 386 | 0.894 | 21 | 64 | ||
CH3F | Methyl fluoride | 1 | A1 | 3048 | 2930 | 0.961 | 22 | 65 |
2 | A1 | 1494 | 1464 | 0.980 | 22 | 66 | ||
3 | A1 | 1083 | 1049 | 0.968 | 22 | 67 | ||
4 | E | 3137 | 3006 | 0.958 | 22 | 68 | ||
5 | E | 1500 | 1467 | 0.978 | 22 | 69 | ||
6 | E | 1204 | 1182 | 0.981 | 22 | 70 | ||
CH3Cl | Methyl chloride | 1 | A1 | 3090 | 2966 | 0.960 | 23 | 71 |
2 | A1 | 1392 | 1355 | 0.973 | 23 | 72 | ||
3 | A1 | 755 | 732 | 0.970 | 23 | 73 | ||
4 | E | 3193 | 3042 | 0.953 | 23 | 74 | ||
5 | E | 1489 | 1455 | 0.977 | 23 | 75 | ||
6 | E | 1036 | 1015 | 0.980 | 23 | 76 | ||
CHCl3 | Chloroform | 1 | A1 | 3192 | 3034 | 0.950 | 24 | 77 |
2 | A1 | 685 | 680 | 0.993 | 24 | 78 | ||
3 | A1 | 372 | 366 | 0.983 | 24 | 79 | ||
4 | E | 1251 | 1220 | 0.975 | 24 | 80 | ||
5 | E | 784 | 774 | 0.987 | 24 | 81 | ||
6 | E | 263 | 260 | 0.988 | 24 | 82 | ||
CCl4 | Carbon tetrachloride | 1 | A1 | 469 | 459 | 0.978 | 25 | 83 |
2 | E | 220 | 217 | 0.988 | 25 | 84 | ||
3 | T2 | 795 | 776 | 0.977 | 25 | 85 | ||
4 | T2 | 319 | 314 | 0.986 | 25 | 86 | ||
CH2BrCl | Methane, bromochloro- | 1 | A' | 3153 | 3003 | 0.952 | 26 | 87 |
2 | A' | 1465 | 1482 | 1.012 | 26 | 88 | ||
3 | A' | 1258 | 1231 | 0.978 | 26 | 89 | ||
4 | A' | 760 | 744 | 0.979 | 26 | 90 | ||
5 | A' | 632 | 614 | 0.972 | 26 | 91 | ||
6 | A' | 230 | 229 | 0.995 | 26 | 92 | ||
7 | A" | 3235 | 3066 | 0.948 | 26 | 93 | ||
8 | A" | 1155 | 1128 | 0.976 | 26 | 94 | ||
9 | A" | 868 | 852 | 0.982 | 26 | 95 | ||
C2H4 | Ethylene | 1 | Ag | 3167 | 3026 | 0.956 | 27 | 96 |
2 | Ag | 1715 | 1623 | 0.946 | 27 | 97 | ||
3 | Ag | 1391 | 1342 | 0.965 | 27 | 98 | ||
4 | Au | 1072 | 1023 | 0.954 | 27 | 99 | ||
5 | B1u | 3148 | 2989 | 0.949 | 27 | 100 | ||
6 | B1u | 1479 | 1444 | 0.976 | 27 | 101 | ||
7 | B2g | 1004 | 940 | 0.936 | 27 | 102 | ||
8 | B2u | 3256 | 3105 | 0.954 | 27 | 103 | ||
9 | B2u | 843 | 826 | 0.980 | 27 | 104 | ||
10 | B3g | 3229 | 3086 | 0.956 | 27 | 105 | ||
11 | B3g | 1250 | 1217 | 0.974 | 27 | 106 | ||
12 | B3u | 989 | 949 | 0.959 | 27 | 107 | ||
CH3OH | Methyl alcohol | 1 | A' | 3935 | 3681 | 0.935 | 28 | 108 |
2 | A' | 3138 | 3000 | 0.956 | 28 | 109 | ||
3 | A' | 3012 | 2844 | 0.944 | 28 | 110 | ||
4 | A' | 1516 | 1477 | 0.974 | 28 | 111 | ||
5 | A' | 1490 | 1455 | 0.976 | 28 | 112 | ||
6 | A' | 1382 | 1345 | 0.973 | 28 | 113 | ||
7 | A' | 1109 | 1060 | 0.956 | 28 | 114 | ||
8 | A' | 1075 | 1033 | 0.961 | 28 | 115 | ||
9 | A" | 3067 | 2960 | 0.965 | 28 | 116 | ||
10 | A" | 1504 | 1477 | 0.982 | 28 | 117 | ||
11 | A" | 1185 | 1165 | 0.983 | 28 | 118 | ||
12 | A" | 299 | 200 | 0.668 | 28 | 119 | ||
CH2CCH2 | allene | 1 | A1 | 3158 | 3015 | 0.955 | 29 | 120 |
2 | A1 | 1491 | 1443 | 0.968 | 29 | 121 | ||
3 | A1 | 1121 | 1073 | 0.957 | 29 | 122 | ||
4 | B1 | 887 | 865 | 0.975 | 29 | 123 | ||
5 | B2 | 3155 | 3007 | 0.953 | 29 | 124 | ||
6 | B2 | 2077 | 1957 | 0.942 | 29 | 125 | ||
7 | B2 | 1428 | 1398 | 0.979 | 29 | 126 | ||
8 | E | 3240 | 3086 | 0.952 | 29 | 127 | ||
9 | E | 1024 | 999 | 0.976 | 29 | 128 | ||
10 | E | 887 | 841 | 0.948 | 29 | 129 | ||
11 | E | 377 | 355 | 0.942 | 29 | 130 | ||
CH3CHO | Acetaldehyde | 1 | A' | 3172 | 3014 | 0.950 | 30 | 131 |
2 | A' | 3051 | 2923 | 0.958 | 30 | 132 | ||
3 | A' | 2903 | 2716 | 0.936 | 30 | 133 | ||
4 | A' | 1853 | 1743 | 0.940 | 30 | 134 | ||
5 | A' | 1466 | 1433 | 0.977 | 30 | 135 | ||
6 | A' | 1434 | 1395 | 0.973 | 30 | 136 | ||
7 | A' | 1387 | 1352 | 0.975 | 30 | 137 | ||
8 | A' | 1138 | 1114 | 0.979 | 30 | 138 | ||
9 | A' | 897 | 867 | 0.966 | 30 | 139 | ||
10 | A' | 515 | 509 | 0.988 | 30 | 140 | ||
11 | A" | 3119 | 2964 | 0.950 | 30 | 141 | ||
12 | A" | 1475 | 1431 | 0.970 | 30 | 142 | ||
13 | A" | 1146 | 1102 | 0.962 | 30 | 143 | ||
14 | A" | 781 | 764 | 0.978 | 30 | 144 | ||
15 | A" | 154 | 150 | 0.973 | 30 | 145 | ||
C2H4S | Thiirane | 1 | A1 | 3158 | 3014 | 0.954 | 31 | 146 |
2 | A1 | 1508 | 1457 | 0.966 | 31 | 147 | ||
5 | A1 | 650 | 627 | 0.966 | 31 | 148 | ||
11 | B1 | 856 | 824 | 0.963 | 31 | 149 | ||
12 | B2 | 3155 | 3013 | 0.955 | 31 | 150 | ||
14 | B2 | 1089 | 1051 | 0.965 | 31 | 151 | ||
B2H6 | Diborane | 1 | Ag | 2613 | 2530 | 0.968 | 32 | 152 |
2 | Ag | 2184 | 2088 | 0.956 | 32 | 153 | ||
3 | Ag | 1203 | 1183 | 0.983 | 32 | 154 | ||
4 | Ag | 813 | 790 | 0.971 | 32 | 155 | ||
5 | Au | 853 | 833 | 0.976 | 32 | 156 | ||
6 | B1g | 2690 | 2596 | 0.965 | 32 | 157 | ||
7 | B1g | 937 | 915 | 0.977 | 32 | 158 | ||
8 | B1u | 2027 | 1930 | 0.952 | 32 | 159 | ||
9 | B1u | 989 | 973 | 0.984 | 32 | 160 | ||
10 | B2g | 1887 | 1760 | 0.933 | 32 | 161 | ||
11 | B2g | 907 | 860 | 0.948 | 32 | 162 | ||
12 | B2u | 2704 | 2609 | 0.965 | 32 | 163 | ||
13 | B2u | 947 | 949 | 1.002 | 32 | 164 | ||
14 | B2u | 349 | 369 | 1.058 | 32 | 165 | ||
15 | B3g | 1029 | 1020 | 0.991 | 32 | 166 | ||
16 | B3u | 2598 | 2520 | 0.970 | 32 | 167 | ||
17 | B3u | 1712 | 1603 | 0.936 | 32 | 168 | ||
18 | B3u | 1195 | 1172 | 0.981 | 32 | 169 | ||
C2H6 | Ethane | 1 | A1g | 3055 | 2954 | 0.967 | 33 | 170 |
2 | A1g | 1433 | 1388 | 0.969 | 33 | 171 | ||
3 | A1g | 1017 | 995 | 0.979 | 33 | 172 | ||
4 | A1u | 308 | 289 | 0.937 | 33 | 173 | ||
5 | A2u | 3054 | 2896 | 0.948 | 33 | 174 | ||
6 | A2u | 1413 | 1379 | 0.976 | 33 | 175 | ||
7 | Eg | 3113 | 2969 | 0.954 | 33 | 176 | ||
8 | Eg | 1509 | 1468 | 0.973 | 33 | 177 | ||
9 | Eg | 1226 | 1190 | 0.971 | 33 | 178 | ||
10 | Eu | 3137 | 2985 | 0.952 | 33 | 179 | ||
11 | Eu | 1510 | 1469 | 0.973 | 33 | 180 | ||
12 | Eu | 832 | 822 | 0.987 | 33 | 181 | ||
Si2H6 | disilane | 1 | A1g | 2228 | 2152 | 0.966 | 34 | 182 |
2 | A1g | 928 | 909 | 0.979 | 34 | 183 | ||
3 | A1g | 437 | 434 | 0.995 | 34 | 184 | ||
4 | A1u | 145 | 131 | 0.904 | 34 | 185 | ||
5 | A2u | 2219 | 2154 | 0.971 | 34 | 186 | ||
6 | A2u | 855 | 844 | 0.987 | 34 | 187 | ||
7 | Eg | 2223 | 2155 | 0.969 | 34 | 188 | ||
8 | Eg | 948 | 929 | 0.980 | 34 | 189 | ||
9 | Eg | 637 | 625 | 0.981 | 34 | 190 | ||
10 | Eu | 2233 | 2179 | 0.976 | 34 | 191 | ||
11 | Eu | 962 | 940 | 0.977 | 34 | 192 | ||
12 | Eu | 376 | 379 | 1.008 | 34 | 193 | ||
CH3CH2OH | Ethanol | 1 | A' | 3934 | 3653 | 0.929 | 35 | 194 |
2 | A' | 3139 | 2984 | 0.951 | 35 | 195 | ||
3 | A' | 3059 | 2939 | 0.961 | 35 | 196 | ||
4 | A' | 3003 | 2900 | 0.965 | 35 | 197 | ||
5 | A' | 1536 | 1490 | 0.970 | 35 | 198 | ||
6 | A' | 1507 | 1464 | 0.971 | 35 | 199 | ||
7 | A' | 1467 | 1412 | 0.962 | 35 | 200 | ||
8 | A' | 1410 | 1371 | 0.972 | 35 | 201 | ||
9 | A' | 1284 | 1256 | 0.978 | 35 | 202 | ||
10 | A' | 1134 | 1091 | 0.962 | 35 | 203 | ||
11 | A' | 1052 | 1028 | 0.977 | 35 | 204 | ||
12 | A' | 917 | 888 | 0.968 | 35 | 205 | ||
13 | A' | 424 | 417 | 0.982 | 35 | 206 | ||
14 | A" | 3141 | 2991 | 0.952 | 35 | 207 | ||
15 | A" | 3035 | 2910 | 0.959 | 35 | 208 | ||
16 | A" | 1489 | 1446 | 0.971 | 35 | 209 | ||
17 | A" | 1313 | 1275 | 0.971 | 35 | 210 | ||
18 | A" | 1190 | 1161 | 0.976 | 35 | 211 | ||
19 | A" | 829 | 812 | 0.979 | 35 | 212 | ||
20 | A" | 284 | 251 | 0.883 | 35 | 213 | ||
21 | A" | 246 | 200 | 0.813 | 35 | 214 | ||
CH3CH2CHO | Propanal | 1 | A' | 3147 | 2981 | 0.947 | 36 | 215 |
2 | A' | 3071 | 2904 | 0.946 | 36 | 216 | ||
3 | A' | 3040 | 2895 | 0.952 | 36 | 217 | ||
4 | A' | 2900 | 2809 | 0.969 | 36 | 218 | ||
5 | A' | 1850 | 1743 | 0.942 | 36 | 219 | ||
6 | A' | 1497 | 1460 | 0.975 | 36 | 220 | ||
7 | A' | 1450 | 1416 | 0.976 | 36 | 221 | ||
8 | A' | 1426 | 1390 | 0.975 | 36 | 222 | ||
9 | A' | 1413 | 1376 | 0.973 | 36 | 223 | ||
10 | A' | 1378 | 1335 | 0.969 | 36 | 224 | ||
11 | A' | 1122 | 1093 | 0.974 | 36 | 225 | ||
12 | A' | 1013 | 993 | 0.980 | 36 | 226 | ||
13 | A' | 863 | 848 | 0.983 | 36 | 227 | ||
14 | A' | 678 | 668 | 0.986 | 36 | 228 | ||
15 | A' | 261 | 271 | 1.039 | 36 | 229 | ||
16 | A" | 3149 | 2992 | 0.950 | 36 | 230 | ||
17 | A" | 3069 | 2942 | 0.959 | 36 | 231 | ||
18 | A" | 1504 | 1451 | 0.965 | 36 | 232 | ||
19 | A" | 1289 | 1250 | 0.970 | 36 | 233 | ||
20 | A" | 1150 | 1118 | 0.972 | 36 | 234 | ||
21 | A" | 909 | 892 | 0.981 | 36 | 235 | ||
22 | A" | 658 | 660 | 1.003 | 36 | 236 | ||
23 | A" | 230 | 220 | 0.955 | 36 | 237 | ||
24 | A" | 116 | 135 | 1.163 | 36 | 238 | ||
C3H8 | Propane | 1 | A1 | 3124 | 2977 | 0.953 | 37 | 239 |
2 | A1 | 3048 | 2962 | 0.972 | 37 | 240 | ||
3 | A1 | 3044 | 2887 | 0.948 | 37 | 241 | ||
4 | A1 | 1518 | 1476 | 0.972 | 37 | 242 | ||
5 | A1 | 1500 | 1462 | 0.975 | 37 | 243 | ||
6 | A1 | 1429 | 1392 | 0.974 | 37 | 244 | ||
7 | A1 | 1187 | 1158 | 0.976 | 37 | 245 | ||
8 | A1 | 889 | 869 | 0.978 | 37 | 246 | ||
9 | A1 | 374 | 369 | 0.985 | 37 | 247 | ||
10 | A2 | 3110 | 2967 | 0.954 | 37 | 248 | ||
11 | A2 | 1496 | 1451 | 0.970 | 37 | 249 | ||
12 | A2 | 1325 | 1278 | 0.965 | 37 | 250 | ||
13 | A2 | 919 | 940 | 1.022 | 37 | 251 | ||
14 | A2 | 225 | 216 | 0.961 | 37 | 252 | ||
15 | B1 | 3120 | 2973 | 0.953 | 37 | 253 | ||
16 | B1 | 3076 | 2968 | 0.965 | 37 | 254 | ||
17 | B1 | 1514 | 1472 | 0.972 | 37 | 255 | ||
18 | B1 | 1221 | 1192 | 0.976 | 37 | 256 | ||
19 | B1 | 759 | 748 | 0.985 | 37 | 257 | ||
20 | B1 | 279 | 268 | 0.961 | 37 | 258 | ||
21 | B2 | 3122 | 2968 | 0.951 | 37 | 259 | ||
22 | B2 | 3042 | 2887 | 0.949 | 37 | 260 | ||
23 | B2 | 1503 | 1464 | 0.974 | 37 | 261 | ||
24 | B2 | 1417 | 1378 | 0.973 | 37 | 262 | ||
25 | B2 | 1376 | 1338 | 0.972 | 37 | 263 | ||
26 | B2 | 1077 | 1054 | 0.979 | 37 | 264 | ||
27 | B2 | 941 | 922 | 0.979 | 37 | 265 |
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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 |