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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 | ||
0.978 ± 0.028 | 32 | 157 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
H2 | Hydrogen diatomic | 1 | Σg | 4344 | 4161 | 0.958 | 1 | 1 |
LiH | Lithium Hydride | 1 | Σ | 1344 | 1360 | 1.012 | 2 | 2 |
Li2 | Lithium diatomic | 1 | Σg | 339 | 346 | 1.022 | 3 | 3 |
Na2 | Sodium diatomic | 1 | Σg | 149 | 158 | 1.057 | 4 | 4 |
CH | Methylidyne | 1 | Σ | 2814 | 2733 | 0.971 | 5 | 5 |
1 | Σ | 3078 | 5 | 6 | ||||
Si2 | Silicon diatomic | 1 | Σg | 522 | 507 | 0.970 | 6 | 7 |
N2 | Nitrogen diatomic | 1 | Σg | 2313 | 2330 | 1.007 | 7 | 8 |
1 | Σg | 1700 | 1733 | 1.020 | 7 | 9 | ||
PH | phosphorus monohydride | 1 | Σ | 2327 | 2276 | 0.978 | 8 | 10 |
1 | Σ | 2354 | 2319 | 0.985 | 8 | 11 | ||
OH | Hydroxyl radical | 1 | Σ | 3678 | 3570 | 0.971 | 9 | 12 |
CO | Carbon monoxide | 1 | Σ | 2092 | 2143 | 1.024 | 10 | 13 |
1 | Σ | 1711 | 10 | 14 | ||||
SO | Sulfur monoxide | 1 | Σ | 1065 | 1138 | 1.069 | 11 | 15 |
1 | Σ | 1004 | 1054 | 1.050 | 11 | 16 | ||
HF | Hydrogen fluoride | 1 | Σ | 4079 | 3961 | 0.971 | 12 | 17 |
F2 | Fluorine diatomic | 1 | Σg | 831 | 894 | 1.076 | 13 | 18 |
HCl | Hydrogen chloride | 1 | Σ | 2970 | 2886 | 0.972 | 14 | 19 |
BeH2 | beryllium dihydride | 2 | Σu | 2229 | 2159 | 0.968 | 15 | 20 |
3 | Πu | 724 | 698 | 0.964 | 15 | 21 | ||
H2O | Water | 1 | A1 | 3785 | 3657 | 0.966 | 16 | 22 |
2 | A1 | 1636 | 1595 | 0.975 | 16 | 23 | ||
3 | B2 | 3904 | 3756 | 0.962 | 16 | 24 | ||
CO2 | Carbon dioxide | 1 | Σg | 1307 | 1333 | 1.020 | 17 | 25 |
2 | Σu | 2328 | 2349 | 1.009 | 17 | 26 | ||
3 | Πu | 656 | 667 | 1.017 | 17 | 27 | ||
OCS | Carbonyl sulfide | 1 | Σ | 2031 | 2062 | 1.015 | 18 | 28 |
2 | Σ | 844 | 859 | 1.017 | 18 | 29 | ||
3 | Π | 508 | 520 | 1.023 | 18 | 30 | ||
SO2 | Sulfur dioxide | 1 | A1 | 1032 | 1151 | 1.115 | 19 | 31 |
2 | A1 | 470 | 518 | 1.101 | 19 | 32 | ||
3 | B2 | 1201 | 1362 | 1.134 | 19 | 33 | ||
C2H2 | Acetylene | 1 | Σg | 3479 | 3374 | 0.970 | 20 | 34 |
2 | Σg | 1967 | 1974 | 1.004 | 20 | 35 | ||
3 | Σu | 3385 | 3289 | 0.972 | 20 | 36 | ||
4 | Πg | 364 | 612 | 1.684 | 20 | 37 | ||
5 | Πu | 690 | 730 | 1.058 | 20 | 38 | ||
NH3 | Ammonia | 1 | A1 | 3432 | 3337 | 0.972 | 21 | 39 |
2 | A1 | 1070 | 950 | 0.888 | 21 | 40 | ||
3 | E | 3570 | 3444 | 0.965 | 21 | 41 | ||
4 | E | 1650 | 1627 | 0.986 | 21 | 42 | ||
H2CO | Formaldehyde | 1 | A1 | 2928 | 2782 | 0.950 | 22 | 43 |
2 | A1 | 1734 | 1746 | 1.007 | 22 | 44 | ||
3 | A1 | 1514 | 1500 | 0.991 | 22 | 45 | ||
4 | B1 | 1166 | 1167 | 1.001 | 22 | 46 | ||
5 | B2 | 3004 | 2843 | 0.946 | 22 | 47 | ||
6 | B2 | 1243 | 1249 | 1.005 | 22 | 48 | ||
BF3 | Borane, trifluoro- | 1 | A1' | 838 | 888 | 1.060 | 23 | 49 |
2 | A2" | 707 | 691 | 0.977 | 23 | 50 | ||
3 | E' | 1400 | 1449 | 1.035 | 23 | 51 | ||
4 | E' | 456 | 480 | 1.052 | 23 | 52 | ||
AlF3 | Aluminum trifluoride | 1 | A1' | 665 | 690 | 1.037 | 24 | 53 |
2 | A2" | 293 | 297 | 1.014 | 24 | 54 | ||
3 | E' | 924 | 935 | 1.012 | 24 | 55 | ||
4 | E' | 245 | 263 | 1.075 | 24 | 56 | ||
CH4 | Methane | 1 | A1 | 3017 | 2917 | 0.967 | 25 | 57 |
2 | E | 1535 | 1534 | 1.000 | 25 | 58 | ||
3 | T2 | 3144 | 3019 | 0.960 | 25 | 59 | ||
4 | T2 | 1319 | 1306 | 0.990 | 25 | 60 | ||
C2H4 | Ethylene | 1 | Ag | 3148 | 3026 | 0.961 | 26 | 61 |
2 | Ag | 1653 | 1623 | 0.982 | 26 | 62 | ||
3 | Ag | 1352 | 1342 | 0.993 | 26 | 63 | ||
4 | Au | 1016 | 1023 | 1.007 | 26 | 64 | ||
5 | B1u | 3130 | 2989 | 0.955 | 26 | 65 | ||
6 | B1u | 1459 | 1444 | 0.989 | 26 | 66 | ||
7 | B2g | 927 | 940 | 1.014 | 26 | 67 | ||
8 | B2u | 3245 | 3105 | 0.957 | 26 | 68 | ||
9 | B2u | 813 | 826 | 1.016 | 26 | 69 | ||
10 | B3g | 3217 | 3086 | 0.959 | 26 | 70 | ||
11 | B3g | 1223 | 1217 | 0.995 | 26 | 71 | ||
12 | B3u | 957 | 949 | 0.992 | 26 | 72 | ||
C2H6 | Ethane | 1 | A1g | 3023 | 2954 | 0.977 | 27 | 73 |
2 | A1g | 1408 | 1388 | 0.986 | 27 | 74 | ||
3 | A1g | 1011 | 995 | 0.984 | 27 | 75 | ||
4 | A1u | 312 | 289 | 0.926 | 27 | 76 | ||
5 | A2u | 3018 | 2896 | 0.959 | 27 | 77 | ||
6 | A2u | 1380 | 1379 | 1.000 | 27 | 78 | ||
7 | Eg | 3085 | 2969 | 0.963 | 27 | 79 | ||
8 | Eg | 1483 | 1468 | 0.990 | 27 | 80 | ||
9 | Eg | 1206 | 1190 | 0.987 | 27 | 81 | ||
10 | Eu | 3106 | 2985 | 0.961 | 27 | 82 | ||
11 | Eu | 1484 | 1469 | 0.990 | 27 | 83 | ||
12 | Eu | 809 | 822 | 1.017 | 27 | 84 | ||
C3H5 | Allyl radical | 1 | A1 | 3249 | 3114 | 0.958 | 28 | 85 |
2 | A1 | 3156 | 3048 | 0.966 | 28 | 86 | ||
4 | A1 | 1512 | 1488 | 0.984 | 28 | 87 | ||
5 | A1 | 1259 | 1245 | 0.989 | 28 | 88 | ||
6 | A1 | 1025 | 1066 | 1.040 | 28 | 89 | ||
7 | A1 | 420 | 427 | 1.017 | 28 | 90 | ||
9 | A2 | 546 | 549 | 1.005 | 28 | 91 | ||
10 | B1 | 982 | 968 | 0.986 | 28 | 92 | ||
11 | B1 | 790 | 802 | 1.015 | 28 | 93 | ||
12 | B1 | 524 | 518 | 0.988 | 28 | 94 | ||
13 | B2 | 3246 | 3105 | 0.957 | 28 | 95 | ||
14 | B2 | 3139 | 3016 | 0.961 | 28 | 96 | ||
15 | B2 | 1504 | 1463 | 0.972 | 28 | 97 | ||
16 | B2 | 1405 | 1389 | 0.989 | 28 | 98 | ||
17 | B2 | 1185 | 1182 | 0.997 | 28 | 99 | ||
C3H6 | Cyclopropane | 1 | A1' | 3140 | 3038 | 0.967 | 29 | 100 |
2 | A1' | 1506 | 1479 | 0.982 | 29 | 101 | ||
3 | A1' | 1201 | 1188 | 0.989 | 29 | 102 | ||
4 | A1" | 1136 | 1126 | 0.991 | 29 | 103 | ||
5 | A2' | 1050 | 1070 | 1.019 | 29 | 104 | ||
6 | A2" | 3236 | 3103 | 0.959 | 29 | 105 | ||
7 | A2" | 837 | 854 | 1.020 | 29 | 106 | ||
8 | E' | 3128 | 3025 | 0.967 | 29 | 107 | ||
9 | E' | 1453 | 1438 | 0.990 | 29 | 108 | ||
10 | E' | 1031 | 1029 | 0.998 | 29 | 109 | ||
11 | E' | 876 | 866 | 0.989 | 29 | 110 | ||
12 | E" | 3216 | 3082 | 0.958 | 29 | 111 | ||
13 | E" | 1193 | 1188 | 0.995 | 29 | 112 | ||
14 | E" | 722 | 739 | 1.024 | 29 | 113 | ||
CH2CHCH3 | Propene | 1 | A' | 3225 | 3090 | 0.958 | 30 | 114 |
2 | A' | 3143 | 3013 | 0.959 | 30 | 115 | ||
3 | A' | 3127 | 2991 | 0.956 | 30 | 116 | ||
4 | A' | 3099 | 2954 | 0.953 | 30 | 117 | ||
5 | A' | 3010 | 2871 | 0.954 | 30 | 118 | ||
6 | A' | 1679 | 1650 | 0.983 | 30 | 119 | ||
7 | A' | 1476 | 1470 | 0.996 | 30 | 120 | ||
8 | A' | 1437 | 1420 | 0.988 | 30 | 121 | ||
9 | A' | 1384 | 1378 | 0.996 | 30 | 122 | ||
10 | A' | 1305 | 1297 | 0.994 | 30 | 123 | ||
11 | A' | 1178 | 1171 | 0.994 | 30 | 124 | ||
12 | A' | 928 | 963 | 1.037 | 30 | 125 | ||
13 | A' | 925 | 920 | 0.995 | 30 | 126 | ||
14 | A' | 414 | 428 | 1.033 | 30 | 127 | ||
15 | A" | 3076 | 2954 | 0.960 | 30 | 128 | ||
16 | A" | 1459 | 1443 | 0.989 | 30 | 129 | ||
17 | A" | 1046 | 1045 | 0.999 | 30 | 130 | ||
18 | A" | 987 | 991 | 1.004 | 30 | 131 | ||
19 | A" | 911 | 912 | 1.001 | 30 | 132 | ||
20 | A" | 570 | 578 | 1.014 | 30 | 133 | ||
21 | A" | 199 | 174 | 0.874 | 30 | 134 | ||
CH3CHClCH3 | Propane, 2-chloro- | 1 | A' | 3124 | 3005 | 0.962 | 31 | 135 |
2 | A' | 3102 | 2955 | 0.953 | 31 | 136 | ||
3 | A' | 3078 | 2927 | 0.951 | 31 | 137 | ||
4 | A' | 3019 | 2878 | 0.953 | 31 | 138 | ||
5 | A' | 1486 | 1472 | 0.991 | 31 | 139 | ||
6 | A' | 1472 | 1454 | 0.988 | 31 | 140 | ||
7 | A' | 1399 | 1390 | 0.994 | 31 | 141 | ||
8 | A' | 1272 | 1270 | 0.999 | 31 | 142 | ||
9 | A' | 1176 | 1163 | 0.989 | 31 | 143 | ||
10 | A' | 1065 | 1065 | 1.000 | 31 | 144 | ||
11 | A' | 901 | 888 | 0.985 | 31 | 145 | ||
12 | A' | 621 | 633 | 1.019 | 31 | 146 | ||
13 | A' | 417 | 418 | 1.001 | 31 | 147 | ||
14 | A' | 334 | 336 | 1.006 | 31 | 148 | ||
15 | A' | 266 | 253 | 0.950 | 31 | 149 | ||
16 | A" | 3120 | 2997 | 0.961 | 31 | 150 | ||
17 | A" | 3094 | 2985 | 0.965 | 31 | 151 | ||
18 | A" | 3015 | 2947 | 0.977 | 31 | 152 | ||
19 | A" | 1465 | 1472 | 1.004 | 31 | 153 | ||
20 | A" | 1460 | 1454 | 0.996 | 31 | 154 | ||
21 | A" | 1390 | 1377 | 0.991 | 31 | 155 | ||
22 | A" | 1342 | 1334 | 0.994 | 31 | 156 | ||
23 | A" | 1152 | 1123 | 0.975 | 31 | 157 | ||
24 | A" | 943 | 972 | 1.030 | 31 | 158 | ||
25 | A" | 923 | 936 | 1.014 | 31 | 159 | ||
26 | A" | 321 | 317 | 0.987 | 31 | 160 | ||
27 | A" | 233 | 276 | 1.184 | 31 | 161 |
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90 | ![]() |
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80 | ![]() |
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70 | ![]() |
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60 | ![]() |
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50 | ![]() |
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40 | ![]() |
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30 | ![]() |
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20 | ![]() |
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10 | ![]() |
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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 |