![]() |
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 | ||
0.969 ± 0.024 | 30 | 164 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
H2 | Hydrogen diatomic | 1 | Σg | 4349 | 4161 | 0.957 | 1 | 1 |
LiH | Lithium Hydride | 1 | Σ | 1343 | 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 |
Si2 | Silicon diatomic | 1 | Σg | 508 | 507 | 0.998 | 5 | 5 |
N2 | Nitrogen diatomic | 1 | Σg | 2513 | 2330 | 0.927 | 6 | 6 |
1 | Σg | 1745 | 1733 | 0.993 | 6 | 7 | ||
OH | Hydroxyl radical | 1 | Σ | 3707 | 3570 | 0.963 | 7 | 8 |
CO | Carbon monoxide | 1 | Σ | 2130 | 2143 | 1.006 | 8 | 9 |
1 | Σ | 1769 | 8 | 10 | ||||
HF | Hydrogen fluoride | 1 | Σ | 4107 | 3961 | 0.965 | 9 | 11 |
F2 | Fluorine diatomic | 1 | Σg | 919 | 894 | 0.973 | 10 | 12 |
HCl | Hydrogen chloride | 1 | Σ | 2988 | 2886 | 0.966 | 11 | 13 |
AlCl | Aluminum monochloride | 1 | Σ | 445 | 478 | 1.073 | 12 | 14 |
BeH2 | beryllium dihydride | 2 | Σu | 2232 | 2159 | 0.968 | 13 | 15 |
3 | Πu | 725 | 698 | 0.962 | 13 | 16 | ||
H2O | Water | 1 | A1 | 3816 | 3657 | 0.958 | 14 | 17 |
2 | A1 | 1646 | 1595 | 0.969 | 14 | 18 | ||
3 | B2 | 3932 | 3756 | 0.955 | 14 | 19 | ||
CO2 | Carbon dioxide | 1 | Σg | 1338 | 1333 | 0.996 | 15 | 20 |
2 | Σu | 2353 | 2349 | 0.998 | 15 | 21 | ||
3 | Πu | 675 | 667 | 0.988 | 15 | 22 | ||
SO2 | Sulfur dioxide | 1 | A1 | 1092 | 1151 | 1.054 | 16 | 23 |
2 | A1 | 489 | 518 | 1.059 | 16 | 24 | ||
3 | B2 | 1252 | 1362 | 1.088 | 16 | 25 | ||
C2H2 | Acetylene | 1 | Σg | 3499 | 3374 | 0.964 | 17 | 26 |
2 | Σg | 2007 | 1974 | 0.983 | 17 | 27 | ||
3 | Σu | 3403 | 3289 | 0.967 | 17 | 28 | ||
4 | Πg | 434 | 612 | 1.411 | 17 | 29 | ||
5 | Πu | 712 | 730 | 1.025 | 17 | 30 | ||
NH3 | Ammonia | 1 | A1 | 3461 | 3337 | 0.964 | 18 | 31 |
2 | A1 | 1071 | 950 | 0.887 | 18 | 32 | ||
3 | E | 3596 | 3444 | 0.958 | 18 | 33 | ||
4 | E | 1661 | 1627 | 0.979 | 18 | 34 | ||
H2CO | Formaldehyde | 1 | A1 | 2952 | 2782 | 0.943 | 19 | 35 |
2 | A1 | 1770 | 1746 | 0.986 | 19 | 36 | ||
3 | A1 | 1527 | 1500 | 0.982 | 19 | 37 | ||
4 | B1 | 1187 | 1167 | 0.983 | 19 | 38 | ||
5 | B2 | 3026 | 2843 | 0.939 | 19 | 39 | ||
6 | B2 | 1255 | 1249 | 0.995 | 19 | 40 | ||
BF3 | Borane, trifluoro- | 1 | A1' | 845 | 888 | 1.051 | 20 | 41 |
2 | A2" | 712 | 691 | 0.971 | 20 | 42 | ||
3 | E' | 1412 | 1449 | 1.026 | 20 | 43 | ||
4 | E' | 460 | 480 | 1.044 | 20 | 44 | ||
NF3 | Nitrogen trifluoride | 1 | A1 | 1037 | 1032 | 0.995 | 21 | 45 |
2 | A1 | 647 | 647 | 1.000 | 21 | 46 | ||
3 | E | 937 | 907 | 0.968 | 21 | 47 | ||
4 | E | 492 | 492 | 1.000 | 21 | 48 | ||
AlF3 | Aluminum trifluoride | 1 | A1' | 670 | 690 | 1.030 | 22 | 49 |
2 | A2" | 294 | 297 | 1.009 | 22 | 50 | ||
3 | E' | 929 | 935 | 1.006 | 22 | 51 | ||
4 | E' | 246 | 263 | 1.068 | 22 | 52 | ||
CH4 | Methane | 1 | A1 | 3030 | 2917 | 0.963 | 23 | 53 |
2 | E | 1544 | 1534 | 0.994 | 23 | 54 | ||
3 | T2 | 3156 | 3019 | 0.957 | 23 | 55 | ||
4 | T2 | 1330 | 1306 | 0.982 | 23 | 56 | ||
CF2Cl2 | difluorodichloromethane | 1 | A1 | 1110 | 1101 | 0.992 | 24 | 57 |
2 | A1 | 657 | 667 | 1.015 | 24 | 58 | ||
3 | A1 | 457 | 458 | 1.002 | 24 | 59 | ||
4 | A1 | 267 | 262 | 0.980 | 24 | 60 | ||
5 | A2 | 325 | 322 | 0.992 | 24 | 61 | ||
6 | B1 | 934 | 902 | 0.966 | 24 | 62 | ||
7 | B1 | 441 | 437 | 0.991 | 24 | 63 | ||
8 | B2 | 1162 | 1159 | 0.998 | 24 | 64 | ||
9 | B2 | 440 | 446 | 1.014 | 24 | 65 | ||
C2H4 | Ethylene | 1 | Ag | 3167 | 3026 | 0.955 | 25 | 66 |
2 | Ag | 1681 | 1623 | 0.966 | 25 | 67 | ||
3 | Ag | 1370 | 1342 | 0.980 | 25 | 68 | ||
4 | Au | 1032 | 1023 | 0.992 | 25 | 69 | ||
5 | B1u | 3148 | 2989 | 0.949 | 25 | 70 | ||
6 | B1u | 1473 | 1444 | 0.980 | 25 | 71 | ||
7 | B2g | 953 | 940 | 0.986 | 25 | 72 | ||
8 | B2u | 3262 | 3105 | 0.952 | 25 | 73 | ||
9 | B2u | 824 | 826 | 1.003 | 25 | 74 | ||
10 | B3g | 3234 | 3086 | 0.954 | 25 | 75 | ||
11 | B3g | 1235 | 1217 | 0.986 | 25 | 76 | ||
12 | B3u | 975 | 949 | 0.974 | 25 | 77 | ||
C2H6 | Ethane | 1 | A1g | 3040 | 2954 | 0.972 | 26 | 78 |
2 | A1g | 1423 | 1388 | 0.975 | 26 | 79 | ||
3 | A1g | 1022 | 995 | 0.974 | 26 | 80 | ||
4 | A1u | 316 | 289 | 0.915 | 26 | 81 | ||
5 | A2u | 3036 | 2896 | 0.954 | 26 | 82 | ||
6 | A2u | 1393 | 1379 | 0.990 | 26 | 83 | ||
7 | Eg | 3100 | 2969 | 0.958 | 26 | 84 | ||
8 | Eg | 1493 | 1468 | 0.983 | 26 | 85 | ||
9 | Eg | 1217 | 1190 | 0.977 | 26 | 86 | ||
10 | Eu | 3121 | 2985 | 0.956 | 26 | 87 | ||
11 | Eu | 1495 | 1469 | 0.983 | 26 | 88 | ||
12 | Eu | 817 | 822 | 1.007 | 26 | 89 | ||
C3H5 | Allyl radical | 1 | A1 | 3266 | 3114 | 0.953 | 27 | 90 |
2 | A1 | 3176 | 3048 | 0.960 | 27 | 91 | ||
4 | A1 | 1522 | 1488 | 0.978 | 27 | 92 | ||
5 | A1 | 1268 | 1245 | 0.982 | 27 | 93 | ||
6 | A1 | 1032 | 1066 | 1.033 | 27 | 94 | ||
7 | A1 | 422 | 427 | 1.011 | 27 | 95 | ||
9 | A2 | 547 | 549 | 1.004 | 27 | 96 | ||
10 | B1 | 989 | 968 | 0.979 | 27 | 97 | ||
11 | B1 | 798 | 802 | 1.004 | 27 | 98 | ||
12 | B1 | 527 | 518 | 0.983 | 27 | 99 | ||
13 | B2 | 3263 | 3105 | 0.952 | 27 | 100 | ||
14 | B2 | 3156 | 3016 | 0.956 | 27 | 101 | ||
15 | B2 | 1513 | 1463 | 0.967 | 27 | 102 | ||
16 | B2 | 1415 | 1389 | 0.981 | 27 | 103 | ||
17 | B2 | 1188 | 1182 | 0.995 | 27 | 104 | ||
C3H6 | Cyclopropane | 1 | A1' | 3160 | 3038 | 0.962 | 28 | 105 |
2 | A1' | 1525 | 1479 | 0.970 | 28 | 106 | ||
3 | A1' | 1218 | 1188 | 0.976 | 28 | 107 | ||
4 | A1" | 1148 | 1126 | 0.981 | 28 | 108 | ||
5 | A2' | 1070 | 1070 | 1.000 | 28 | 109 | ||
6 | A2" | 3253 | 3103 | 0.954 | 28 | 110 | ||
7 | A2" | 846 | 854 | 1.009 | 28 | 111 | ||
8 | E' | 3146 | 3025 | 0.961 | 28 | 112 | ||
9 | E' | 1468 | 1438 | 0.980 | 28 | 113 | ||
10 | E' | 1049 | 1029 | 0.981 | 28 | 114 | ||
11 | E' | 890 | 866 | 0.972 | 28 | 115 | ||
12 | E" | 3233 | 3082 | 0.953 | 28 | 116 | ||
13 | E" | 1206 | 1188 | 0.985 | 28 | 117 | ||
14 | E" | 731 | 739 | 1.011 | 28 | 118 | ||
CH2CHCH3 | Propene | 1 | A' | 3244 | 3090 | 0.953 | 29 | 119 |
2 | A' | 3164 | 3013 | 0.952 | 29 | 120 | ||
3 | A' | 3148 | 2991 | 0.950 | 29 | 121 | ||
4 | A' | 3117 | 2954 | 0.948 | 29 | 122 | ||
5 | A' | 3029 | 2871 | 0.948 | 29 | 123 | ||
6 | A' | 1711 | 1650 | 0.965 | 29 | 124 | ||
7 | A' | 1488 | 1470 | 0.988 | 29 | 125 | ||
8 | A' | 1453 | 1420 | 0.978 | 29 | 126 | ||
9 | A' | 1400 | 1378 | 0.984 | 29 | 127 | ||
10 | A' | 1321 | 1297 | 0.982 | 29 | 128 | ||
11 | A' | 1191 | 1171 | 0.983 | 29 | 129 | ||
12 | A' | 939 | 963 | 1.026 | 29 | 130 | ||
13 | A' | 935 | 920 | 0.984 | 29 | 131 | ||
14 | A' | 420 | 428 | 1.019 | 29 | 132 | ||
15 | A" | 3093 | 2954 | 0.955 | 29 | 133 | ||
16 | A" | 1471 | 1443 | 0.981 | 29 | 134 | ||
17 | A" | 1061 | 1045 | 0.985 | 29 | 135 | ||
18 | A" | 1004 | 991 | 0.987 | 29 | 136 | ||
19 | A" | 935 | 912 | 0.976 | 29 | 137 | ||
20 | A" | 580 | 578 | 0.997 | 29 | 138 | ||
21 | A" | 200 | 174 | 0.871 | 29 | 139 | ||
CH3CHClCH3 | Propane, 2-chloro- | 1 | A' | 3142 | 3005 | 0.956 | 30 | 140 |
2 | A' | 3122 | 2955 | 0.947 | 30 | 141 | ||
3 | A' | 3100 | 2927 | 0.944 | 30 | 142 | ||
4 | A' | 3040 | 2878 | 0.947 | 30 | 143 | ||
5 | A' | 1498 | 1472 | 0.982 | 30 | 144 | ||
6 | A' | 1485 | 1454 | 0.979 | 30 | 145 | ||
7 | A' | 1416 | 1390 | 0.982 | 30 | 146 | ||
8 | A' | 1290 | 1270 | 0.985 | 30 | 147 | ||
9 | A' | 1189 | 1163 | 0.978 | 30 | 148 | ||
10 | A' | 1079 | 1065 | 0.987 | 30 | 149 | ||
11 | A' | 912 | 888 | 0.973 | 30 | 150 | ||
12 | A' | 632 | 633 | 1.001 | 30 | 151 | ||
13 | A' | 423 | 418 | 0.988 | 30 | 152 | ||
14 | A' | 339 | 336 | 0.992 | 30 | 153 | ||
15 | A' | 271 | 253 | 0.933 | 30 | 154 | ||
16 | A" | 3137 | 2997 | 0.955 | 30 | 155 | ||
17 | A" | 3113 | 2985 | 0.959 | 30 | 156 | ||
18 | A" | 3036 | 2947 | 0.971 | 30 | 157 | ||
19 | A" | 1478 | 1472 | 0.996 | 30 | 158 | ||
20 | A" | 1473 | 1454 | 0.987 | 30 | 159 | ||
21 | A" | 1407 | 1377 | 0.979 | 30 | 160 | ||
22 | A" | 1357 | 1334 | 0.983 | 30 | 161 | ||
23 | A" | 1163 | 1123 | 0.965 | 30 | 162 | ||
24 | A" | 955 | 972 | 1.018 | 30 | 163 | ||
25 | A" | 934 | 936 | 1.003 | 30 | 164 | ||
26 | A" | 327 | 317 | 0.969 | 30 | 165 | ||
27 | A" | 238 | 276 | 1.160 | 30 | 166 |
![]() |
90 | ![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
80 | ![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
70 | ![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
60 | ![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
50 | ![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
40 | ![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
30 | ![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
20 | ![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
10 | ![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
0 | ![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
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 |