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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 | ||
0.967 ± 0.031 | 27 | 150 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
H2 | Hydrogen diatomic | 1 | Σg | 4417 | 4161 | 0.942 | 1 | 1 |
LiH | Lithium Hydride | 1 | Σ | 1385 | 1360 | 0.982 | 2 | 2 |
Li2 | Lithium diatomic | 1 | Σg | 341 | 346 | 1.016 | 3 | 3 |
Na2 | Sodium diatomic | 1 | Σg | 153 | 158 | 1.029 | 4 | 4 |
N2 | Nitrogen diatomic | 1 | Σg | 2198 | 2330 | 1.060 | 5 | 5 |
OH | Hydroxyl radical | 1 | Σ | 3736 | 3570 | 0.955 | 6 | 6 |
CO | Carbon monoxide | 1 | Σ | 1992 | 2143 | 1.076 | 7 | 7 |
CS | carbon monosulfide | 1 | Σ | 1143 | 1272 | 1.113 | 8 | 8 |
HF | Hydrogen fluoride | 1 | Σ | 4161 | 3961 | 0.952 | 9 | 9 |
F2 | Fluorine diatomic | 1 | Σg | 817 | 894 | 1.094 | 10 | 10 |
HCl | Hydrogen chloride | 1 | Σ | 3036 | 2886 | 0.951 | 11 | 11 |
BeH2 | beryllium dihydride | 2 | Σu | 2261 | 2159 | 0.955 | 12 | 12 |
3 | Πu | 727 | 698 | 0.960 | 12 | 13 | ||
H2O | Water | 1 | A1 | 3832 | 3657 | 0.954 | 13 | 14 |
2 | A1 | 1689 | 1595 | 0.944 | 13 | 15 | ||
3 | B2 | 3939 | 3756 | 0.953 | 13 | 16 | ||
CO2 | Carbon dioxide | 1 | Σg | 1259 | 1333 | 1.059 | 14 | 17 |
2 | Σu | 2352 | 2349 | 0.999 | 14 | 18 | ||
3 | Πu | 626 | 667 | 1.065 | 14 | 19 | ||
SO2 | Sulfur dioxide | 1 | A1 | 938 | 1151 | 1.227 | 15 | 20 |
2 | A1 | 458 | 518 | 1.130 | 15 | 21 | ||
3 | B2 | 1145 | 1362 | 1.189 | 15 | 22 | ||
C2H2 | Acetylene | 1 | Σg | 3507 | 3374 | 0.962 | 16 | 23 |
2 | Σg | 1956 | 1974 | 1.009 | 16 | 24 | ||
3 | Σu | 3419 | 3289 | 0.962 | 16 | 25 | ||
4 | Πg | 523 | 612 | 1.171 | 16 | 26 | ||
5 | Πu | 737 | 730 | 0.990 | 16 | 27 | ||
NH3 | Ammonia | 1 | A1 | 3446 | 3337 | 0.968 | 17 | 28 |
2 | A1 | 1179 | 950 | 0.806 | 17 | 29 | ||
3 | E | 3576 | 3444 | 0.963 | 17 | 30 | ||
4 | E | 1688 | 1627 | 0.964 | 17 | 31 | ||
H2CO | Formaldehyde | 1 | A1 | 2914 | 2782 | 0.955 | 18 | 32 |
2 | A1 | 1763 | 1746 | 0.990 | 18 | 33 | ||
3 | A1 | 1527 | 1500 | 0.983 | 18 | 34 | ||
4 | B1 | 1177 | 1167 | 0.992 | 18 | 35 | ||
5 | B2 | 2971 | 2843 | 0.957 | 18 | 36 | ||
6 | B2 | 1260 | 1249 | 0.991 | 18 | 37 | ||
BF3 | Borane, trifluoro- | 1 | A1' | 858 | 888 | 1.035 | 19 | 38 |
2 | A2" | 706 | 691 | 0.979 | 19 | 39 | ||
3 | E' | 1459 | 1449 | 0.993 | 19 | 40 | ||
4 | E' | 479 | 480 | 1.003 | 19 | 41 | ||
AlF3 | Aluminum trifluoride | 1 | A1' | 665 | 690 | 1.038 | 20 | 42 |
2 | A2" | 292 | 297 | 1.016 | 20 | 43 | ||
3 | E' | 938 | 935 | 0.996 | 20 | 44 | ||
4 | E' | 233 | 263 | 1.128 | 20 | 45 | ||
CH4 | Methane | 1 | A1 | 3050 | 2917 | 0.956 | 21 | 46 |
2 | E | 1553 | 1534 | 0.988 | 21 | 47 | ||
3 | T2 | 3189 | 3019 | 0.947 | 21 | 48 | ||
4 | T2 | 1335 | 1306 | 0.978 | 21 | 49 | ||
C2H4 | Ethylene | 1 | Ag | 3172 | 3026 | 0.954 | 22 | 50 |
2 | Ag | 1671 | 1623 | 0.971 | 22 | 51 | ||
3 | Ag | 1360 | 1342 | 0.987 | 22 | 52 | ||
4 | Au | 1042 | 1023 | 0.982 | 22 | 53 | ||
5 | B1u | 3153 | 2989 | 0.948 | 22 | 54 | ||
6 | B1u | 1461 | 1444 | 0.988 | 22 | 55 | ||
7 | B2g | 914 | 940 | 1.028 | 22 | 56 | ||
8 | B2u | 3270 | 3105 | 0.949 | 22 | 57 | ||
9 | B2u | 818 | 826 | 1.010 | 22 | 58 | ||
10 | B3g | 3244 | 3086 | 0.951 | 22 | 59 | ||
11 | B3g | 1229 | 1217 | 0.990 | 22 | 60 | ||
12 | B3u | 955 | 949 | 0.994 | 22 | 61 | ||
C2H6 | Ethane | 1 | A1g | 3055 | 2954 | 0.967 | 23 | 62 |
2 | A1g | 1427 | 1388 | 0.973 | 23 | 63 | ||
3 | A1g | 1027 | 995 | 0.968 | 23 | 64 | ||
4 | A1u | 326 | 289 | 0.887 | 23 | 65 | ||
5 | A2u | 3050 | 2896 | 0.949 | 23 | 66 | ||
6 | A2u | 1395 | 1379 | 0.988 | 23 | 67 | ||
7 | Eg | 3127 | 2969 | 0.950 | 23 | 68 | ||
8 | Eg | 1495 | 1468 | 0.982 | 23 | 69 | ||
9 | Eg | 1218 | 1190 | 0.977 | 23 | 70 | ||
10 | Eu | 3148 | 2985 | 0.948 | 23 | 71 | ||
11 | Eu | 1498 | 1469 | 0.981 | 23 | 72 | ||
12 | Eu | 817 | 822 | 1.006 | 23 | 73 | ||
C3H5 | Allyl radical | 1 | A1 | 3285 | 3114 | 0.948 | 24 | 74 |
2 | A1 | 3183 | 3048 | 0.958 | 24 | 75 | ||
4 | A1 | 1533 | 1488 | 0.971 | 24 | 76 | ||
5 | A1 | 1289 | 1245 | 0.966 | 24 | 77 | ||
6 | A1 | 1052 | 1066 | 1.013 | 24 | 78 | ||
7 | A1 | 427 | 427 | 0.999 | 24 | 79 | ||
9 | A2 | 583 | 549 | 0.942 | 24 | 80 | ||
10 | B1 | 1043 | 968 | 0.929 | 24 | 81 | ||
11 | B1 | 808 | 802 | 0.992 | 24 | 82 | ||
12 | B1 | 551 | 518 | 0.941 | 24 | 83 | ||
13 | B2 | 3282 | 3105 | 0.946 | 24 | 84 | ||
14 | B2 | 3170 | 3016 | 0.951 | 24 | 85 | ||
15 | B2 | 1500 | 1463 | 0.975 | 24 | 86 | ||
16 | B2 | 1409 | 1389 | 0.986 | 24 | 87 | ||
17 | B2 | 1154 | 1182 | 1.025 | 24 | 88 | ||
C3H6 | Cyclopropane | 1 | A1' | 3163 | 3038 | 0.960 | 25 | 89 |
2 | A1' | 1520 | 1479 | 0.973 | 25 | 90 | ||
3 | A1' | 1219 | 1188 | 0.974 | 25 | 91 | ||
4 | A1" | 1151 | 1126 | 0.978 | 25 | 92 | ||
5 | A2' | 1072 | 1070 | 0.998 | 25 | 93 | ||
6 | A2" | 3262 | 3103 | 0.951 | 25 | 94 | ||
7 | A2" | 849 | 854 | 1.006 | 25 | 95 | ||
8 | E' | 3151 | 3025 | 0.960 | 25 | 96 | ||
9 | E' | 1459 | 1438 | 0.986 | 25 | 97 | ||
10 | E' | 1060 | 1029 | 0.971 | 25 | 98 | ||
11 | E' | 897 | 866 | 0.965 | 25 | 99 | ||
12 | E" | 3242 | 3082 | 0.951 | 25 | 100 | ||
13 | E" | 1205 | 1188 | 0.986 | 25 | 101 | ||
14 | E" | 730 | 739 | 1.012 | 25 | 102 | ||
CH2CHCH3 | Propene | 1 | A' | 3253 | 3090 | 0.950 | 26 | 103 |
2 | A' | 3163 | 3013 | 0.952 | 26 | 104 | ||
3 | A' | 3151 | 2991 | 0.949 | 26 | 105 | ||
4 | A' | 3138 | 2954 | 0.942 | 26 | 106 | ||
5 | A' | 3042 | 2871 | 0.944 | 26 | 107 | ||
6 | A' | 1698 | 1650 | 0.972 | 26 | 108 | ||
7 | A' | 1485 | 1470 | 0.990 | 26 | 109 | ||
8 | A' | 1445 | 1420 | 0.983 | 26 | 110 | ||
9 | A' | 1397 | 1378 | 0.986 | 26 | 111 | ||
10 | A' | 1308 | 1297 | 0.992 | 26 | 112 | ||
11 | A' | 1185 | 1171 | 0.988 | 26 | 113 | ||
12 | A' | 937 | 963 | 1.028 | 26 | 114 | ||
13 | A' | 933 | 920 | 0.986 | 26 | 115 | ||
14 | A' | 416 | 428 | 1.029 | 26 | 116 | ||
15 | A" | 3117 | 2954 | 0.948 | 26 | 117 | ||
16 | A" | 1472 | 1443 | 0.980 | 26 | 118 | ||
17 | A" | 1057 | 1045 | 0.989 | 26 | 119 | ||
18 | A" | 1008 | 991 | 0.983 | 26 | 120 | ||
19 | A" | 907 | 912 | 1.006 | 26 | 121 | ||
20 | A" | 575 | 578 | 1.005 | 26 | 122 | ||
21 | A" | 202 | 174 | 0.863 | 26 | 123 | ||
CH3CHClCH3 | Propane, 2-chloro- | 1 | A' | 3162 | 3005 | 0.950 | 27 | 124 |
2 | A' | 3144 | 2955 | 0.940 | 27 | 125 | ||
3 | A' | 3095 | 2927 | 0.946 | 27 | 126 | ||
4 | A' | 3053 | 2878 | 0.943 | 27 | 127 | ||
5 | A' | 1496 | 1472 | 0.984 | 27 | 128 | ||
6 | A' | 1483 | 1454 | 0.981 | 27 | 129 | ||
7 | A' | 1411 | 1390 | 0.985 | 27 | 130 | ||
8 | A' | 1289 | 1270 | 0.986 | 27 | 131 | ||
9 | A' | 1186 | 1163 | 0.980 | 27 | 132 | ||
10 | A' | 1078 | 1065 | 0.988 | 27 | 133 | ||
11 | A' | 915 | 888 | 0.971 | 27 | 134 | ||
12 | A' | 645 | 633 | 0.982 | 27 | 135 | ||
13 | A' | 420 | 418 | 0.995 | 27 | 136 | ||
14 | A' | 337 | 336 | 0.996 | 27 | 137 | ||
15 | A' | 279 | 253 | 0.907 | 27 | 138 | ||
16 | A" | 3159 | 2997 | 0.949 | 27 | 139 | ||
17 | A" | 3138 | 2985 | 0.951 | 27 | 140 | ||
18 | A" | 3050 | 2947 | 0.966 | 27 | 141 | ||
19 | A" | 1476 | 1472 | 0.997 | 27 | 142 | ||
20 | A" | 1472 | 1454 | 0.988 | 27 | 143 | ||
21 | A" | 1402 | 1377 | 0.982 | 27 | 144 | ||
22 | A" | 1354 | 1334 | 0.985 | 27 | 145 | ||
23 | A" | 1161 | 1123 | 0.968 | 27 | 146 | ||
24 | A" | 953 | 972 | 1.019 | 27 | 147 | ||
25 | A" | 931 | 936 | 1.006 | 27 | 148 | ||
26 | A" | 323 | 317 | 0.981 | 27 | 149 | ||
27 | A" | 247 | 276 | 1.117 | 27 | 150 |
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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 |