![]() |
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 | ||
0.957 ± 0.017 | 39 | 208 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
H2 | Hydrogen diatomic | 1 | Σg | 4413 | 4161 | 0.943 | 1 | 1 |
LiH | Lithium Hydride | 1 | Σ | 1391 | 1360 | 0.977 | 2 | 2 |
Li2 | Lithium diatomic | 1 | Σg | 346 | 346 | 1.001 | 3 | 3 |
Na2 | Sodium diatomic | 1 | Σg | 153 | 158 | 1.034 | 4 | 4 |
CH | Methylidyne | 1 | Σ | 2880 | 2733 | 0.949 | 5 | 5 |
1 | Σ | 3146 | 5 | 6 | ||||
PH | phosphorus monohydride | 1 | Σ | 2377 | 2276 | 0.958 | 6 | 7 |
1 | Σ | 2400 | 2319 | 0.966 | 6 | 8 | ||
OH | Hydroxyl radical | 1 | Σ | 3783 | 3570 | 0.944 | 7 | 9 |
CO | Carbon monoxide | 1 | Σ | 2245 | 2143 | 0.955 | 8 | 10 |
1 | Σ | 2333 | 8 | 11 | ||||
SO | Sulfur monoxide | 1 | Σ | 1212 | 1138 | 0.939 | 9 | 12 |
1 | Σ | 1167 | 1054 | 0.903 | 9 | 13 | ||
HF | Hydrogen fluoride | 1 | Σ | 4190 | 3961 | 0.945 | 10 | 14 |
F2 | Fluorine diatomic | 1 | Σg | 1047 | 894 | 0.854 | 11 | 15 |
HCl | Hydrogen chloride | 1 | Σ | 3024 | 2886 | 0.954 | 12 | 16 |
AlCl | Aluminum monochloride | 1 | Σ | 475 | 478 | 1.005 | 13 | 17 |
BeH2 | beryllium dihydride | 2 | Σu | 2239 | 2159 | 0.965 | 14 | 18 |
3 | Πu | 711 | 698 | 0.981 | 14 | 19 | ||
HCN | Hydrogen cyanide | 1 | Σ | 3472 | 3312 | 0.954 | 15 | 20 |
2 | Σ | 2192 | 2089 | 0.953 | 15 | 21 | ||
3 | Π | 751 | 712 | 0.948 | 15 | 22 | ||
H2O | Water | 1 | A1 | 3870 | 3657 | 0.945 | 16 | 23 |
2 | A1 | 1661 | 1595 | 0.960 | 16 | 24 | ||
3 | B2 | 3977 | 3756 | 0.944 | 16 | 25 | ||
CO2 | Carbon dioxide | 1 | Σg | 1403 | 1333 | 0.950 | 17 | 26 |
2 | Σu | 2438 | 2349 | 0.963 | 17 | 27 | ||
3 | Πu | 696 | 667 | 0.958 | 17 | 28 | ||
H2S | Hydrogen sulfide | 1 | A1 | 2741 | 2615 | 0.954 | 18 | 29 |
2 | A1 | 1222 | 1183 | 0.968 | 18 | 30 | ||
3 | B2 | 2756 | 2626 | 0.953 | 18 | 31 | ||
OCS | Carbonyl sulfide | 1 | Σ | 2156 | 2062 | 0.956 | 19 | 32 |
2 | Σ | 886 | 859 | 0.969 | 19 | 33 | ||
3 | Π | 544 | 520 | 0.956 | 19 | 34 | ||
SO2 | Sulfur dioxide | 1 | A1 | 1229 | 1151 | 0.937 | 20 | 35 |
2 | A1 | 537 | 518 | 0.964 | 20 | 36 | ||
3 | B2 | 1426 | 1362 | 0.955 | 20 | 37 | ||
C2H2 | Acetylene | 1 | Σg | 3536 | 3374 | 0.954 | 21 | 38 |
2 | Σg | 2058 | 1974 | 0.959 | 21 | 39 | ||
3 | Σu | 3420 | 3289 | 0.962 | 21 | 40 | ||
4 | Πg | 646 | 612 | 0.947 | 21 | 41 | ||
5 | Πu | 774 | 730 | 0.943 | 21 | 42 | ||
NH3 | Ammonia | 1 | A1 | 3507 | 3337 | 0.951 | 22 | 43 |
2 | A1 | 1065 | 950 | 0.892 | 22 | 44 | ||
3 | E | 3637 | 3444 | 0.947 | 22 | 45 | ||
4 | E | 1688 | 1627 | 0.964 | 22 | 46 | ||
H2CO | Formaldehyde | 1 | A1 | 2968 | 2782 | 0.937 | 23 | 47 |
2 | A1 | 1839 | 1746 | 0.949 | 23 | 48 | ||
3 | A1 | 1554 | 1500 | 0.965 | 23 | 49 | ||
4 | B1 | 1211 | 1167 | 0.963 | 23 | 50 | ||
5 | B2 | 3041 | 2843 | 0.935 | 23 | 51 | ||
6 | B2 | 1284 | 1249 | 0.973 | 23 | 52 | ||
H2CS | Thioformaldehyde | 1 | A1 | 3114 | 2971 | 0.954 | 24 | 53 |
2 | A1 | 1517 | 1456 | 0.960 | 24 | 54 | ||
3 | A1 | 1122 | 1059 | 0.944 | 24 | 55 | ||
4 | B1 | 1024 | 990 | 0.967 | 24 | 56 | ||
5 | B2 | 3203 | 3025 | 0.944 | 24 | 57 | ||
6 | B2 | 1015 | 991 | 0.977 | 24 | 58 | ||
BF3 | Borane, trifluoro- | 1 | A1' | 908 | 888 | 0.978 | 25 | 59 |
2 | A2" | 705 | 691 | 0.981 | 25 | 60 | ||
3 | E' | 1498 | 1449 | 0.967 | 25 | 61 | ||
4 | E' | 485 | 480 | 0.990 | 25 | 62 | ||
NF3 | Nitrogen trifluoride | 1 | A1 | 1103 | 1032 | 0.936 | 26 | 63 |
2 | A1 | 694 | 647 | 0.933 | 26 | 64 | ||
3 | E | 1021 | 907 | 0.888 | 26 | 65 | ||
4 | E | 529 | 492 | 0.931 | 26 | 66 | ||
AlF3 | Aluminum trifluoride | 1 | A1' | 701 | 690 | 0.985 | 27 | 67 |
2 | A2" | 302 | 297 | 0.982 | 27 | 68 | ||
3 | E' | 966 | 935 | 0.968 | 27 | 69 | ||
4 | E' | 247 | 263 | 1.064 | 27 | 70 | ||
CH4 | Methane | 1 | A1 | 3049 | 2917 | 0.957 | 28 | 71 |
2 | E | 1586 | 1534 | 0.967 | 28 | 72 | ||
3 | T2 | 3170 | 3019 | 0.952 | 28 | 73 | ||
4 | T2 | 1365 | 1306 | 0.957 | 28 | 74 | ||
CH2F2 | Methane, difluoro- | 1 | A1 | 3105 | 2948 | 0.949 | 29 | 75 |
2 | A1 | 1574 | 1508 | 0.958 | 29 | 76 | ||
3 | A1 | 1158 | 1111 | 0.959 | 29 | 77 | ||
4 | A1 | 543 | 529 | 0.973 | 29 | 78 | ||
5 | A2 | 1303 | 1262 | 0.969 | 29 | 79 | ||
6 | B1 | 3177 | 3014 | 0.949 | 29 | 80 | ||
7 | B1 | 1210 | 1178 | 0.973 | 29 | 81 | ||
8 | B2 | 1493 | 1435 | 0.961 | 29 | 82 | ||
9 | B2 | 1156 | 1090 | 0.943 | 29 | 83 | ||
CH3Cl | Methyl chloride | 1 | A1 | 3102 | 2966 | 0.956 | 30 | 84 |
2 | A1 | 1413 | 1355 | 0.959 | 30 | 85 | ||
3 | A1 | 762 | 732 | 0.960 | 30 | 86 | ||
4 | E | 3204 | 3042 | 0.950 | 30 | 87 | ||
5 | E | 1515 | 1455 | 0.960 | 30 | 88 | ||
6 | E | 1054 | 1015 | 0.963 | 30 | 89 | ||
CF2Cl2 | difluorodichloromethane | 1 | A1 | 1165 | 1101 | 0.945 | 31 | 90 |
2 | A1 | 688 | 667 | 0.970 | 31 | 91 | ||
3 | A1 | 471 | 458 | 0.973 | 31 | 92 | ||
4 | A1 | 268 | 262 | 0.976 | 31 | 93 | ||
5 | A2 | 330 | 322 | 0.975 | 31 | 94 | ||
6 | B1 | 952 | 902 | 0.948 | 31 | 95 | ||
7 | B1 | 449 | 437 | 0.973 | 31 | 96 | ||
8 | B2 | 1231 | 1159 | 0.941 | 31 | 97 | ||
9 | B2 | 446 | 446 | 1.001 | 31 | 98 | ||
C2H4 | Ethylene | 1 | Ag | 3180 | 3026 | 0.952 | 32 | 99 |
2 | Ag | 1708 | 1623 | 0.950 | 32 | 100 | ||
3 | Ag | 1389 | 1342 | 0.966 | 32 | 101 | ||
4 | Au | 1041 | 1023 | 0.982 | 32 | 102 | ||
5 | B1u | 3159 | 2989 | 0.946 | 32 | 103 | ||
6 | B1u | 1490 | 1444 | 0.969 | 32 | 104 | ||
7 | B2g | 967 | 940 | 0.972 | 32 | 105 | ||
8 | B2u | 3267 | 3105 | 0.951 | 32 | 106 | ||
9 | B2u | 831 | 826 | 0.994 | 32 | 107 | ||
10 | B3g | 3239 | 3086 | 0.953 | 32 | 108 | ||
11 | B3g | 1256 | 1217 | 0.969 | 32 | 109 | ||
12 | B3u | 985 | 949 | 0.964 | 32 | 110 | ||
CH2CF2 | Ethene, 1,1-difluoro- | 1 | A1 | 3230 | 3070 | 0.950 | 33 | 111 |
2 | A1 | 1822 | 1728 | 0.949 | 33 | 112 | ||
3 | A1 | 1433 | 1360 | 0.949 | 33 | 113 | ||
4 | A1 | 960 | 926 | 0.964 | 33 | 114 | ||
5 | A1 | 561 | 550 | 0.980 | 33 | 115 | ||
6 | A2 | 735 | 714 | 0.972 | 33 | 116 | ||
7 | B1 | 851 | 803 | 0.943 | 33 | 117 | ||
8 | B1 | 639 | 611 | 0.956 | 33 | 118 | ||
9 | B2 | 3335 | 3154 | 0.946 | 33 | 119 | ||
10 | B2 | 1368 | 1302 | 0.952 | 33 | 120 | ||
11 | B2 | 985 | 955 | 0.970 | 33 | 121 | ||
12 | B2 | 443 | 438 | 0.989 | 33 | 122 | ||
C2H6 | Ethane | 1 | A1g | 3058 | 2954 | 0.966 | 34 | 123 |
2 | A1g | 1448 | 1388 | 0.959 | 34 | 124 | ||
3 | A1g | 1023 | 995 | 0.972 | 34 | 125 | ||
4 | A1u | 311 | 289 | 0.930 | 34 | 126 | ||
5 | A2u | 3058 | 2896 | 0.947 | 34 | 127 | ||
6 | A2u | 1430 | 1379 | 0.964 | 34 | 128 | ||
7 | Eg | 3119 | 2969 | 0.952 | 34 | 129 | ||
8 | Eg | 1529 | 1468 | 0.960 | 34 | 130 | ||
9 | Eg | 1241 | 1190 | 0.959 | 34 | 131 | ||
10 | Eu | 3141 | 2985 | 0.950 | 34 | 132 | ||
11 | Eu | 1531 | 1469 | 0.960 | 34 | 133 | ||
12 | Eu | 832 | 822 | 0.988 | 34 | 134 | ||
C3H5 | Allyl radical | 1 | A1 | 3285 | 3114 | 0.948 | 35 | 135 |
2 | A1 | 3190 | 3048 | 0.956 | 35 | 136 | ||
4 | A1 | 1550 | 1488 | 0.960 | 35 | 137 | ||
5 | A1 | 1303 | 1245 | 0.955 | 35 | 138 | ||
6 | A1 | 1060 | 1066 | 1.005 | 35 | 139 | ||
7 | A1 | 429 | 427 | 0.994 | 35 | 140 | ||
9 | A2 | 574 | 549 | 0.957 | 35 | 141 | ||
10 | B1 | 1043 | 968 | 0.928 | 35 | 142 | ||
11 | B1 | 848 | 802 | 0.945 | 35 | 143 | ||
12 | B1 | 548 | 518 | 0.945 | 35 | 144 | ||
13 | B2 | 3282 | 3105 | 0.946 | 35 | 145 | ||
14 | B2 | 3178 | 3016 | 0.949 | 35 | 146 | ||
15 | B2 | 1518 | 1463 | 0.964 | 35 | 147 | ||
16 | B2 | 1431 | 1389 | 0.970 | 35 | 148 | ||
17 | B2 | 1146 | 1182 | 1.031 | 35 | 149 | ||
C3H6 | Cyclopropane | 1 | A1' | 3179 | 3038 | 0.956 | 36 | 150 |
2 | A1' | 1549 | 1479 | 0.955 | 36 | 151 | ||
3 | A1' | 1231 | 1188 | 0.965 | 36 | 152 | ||
4 | A1" | 1168 | 1126 | 0.964 | 36 | 153 | ||
5 | A2' | 1102 | 1070 | 0.971 | 36 | 154 | ||
6 | A2" | 3270 | 3103 | 0.949 | 36 | 155 | ||
7 | A2" | 859 | 854 | 0.994 | 36 | 156 | ||
8 | E' | 3168 | 3025 | 0.955 | 36 | 157 | ||
9 | E' | 1493 | 1438 | 0.963 | 36 | 158 | ||
10 | E' | 1071 | 1029 | 0.961 | 36 | 159 | ||
11 | E' | 907 | 866 | 0.955 | 36 | 160 | ||
12 | E" | 3250 | 3082 | 0.948 | 36 | 161 | ||
13 | E" | 1226 | 1188 | 0.969 | 36 | 162 | ||
14 | E" | 745 | 739 | 0.992 | 36 | 163 | ||
CH3CHClCH3 | Propane, 2-chloro- | 1 | A' | 3159 | 3005 | 0.951 | 37 | 164 |
2 | A' | 3140 | 2955 | 0.941 | 37 | 165 | ||
3 | A' | 3117 | 2927 | 0.939 | 37 | 166 | ||
4 | A' | 3060 | 2878 | 0.940 | 37 | 167 | ||
5 | A' | 1532 | 1472 | 0.961 | 37 | 168 | ||
6 | A' | 1518 | 1454 | 0.958 | 37 | 169 | ||
7 | A' | 1445 | 1390 | 0.962 | 37 | 170 | ||
8 | A' | 1319 | 1270 | 0.963 | 37 | 171 | ||
9 | A' | 1211 | 1163 | 0.960 | 37 | 172 | ||
10 | A' | 1105 | 1065 | 0.964 | 37 | 173 | ||
11 | A' | 922 | 888 | 0.963 | 37 | 174 | ||
12 | A' | 659 | 633 | 0.961 | 37 | 175 | ||
13 | A' | 426 | 418 | 0.981 | 37 | 176 | ||
14 | A' | 340 | 336 | 0.989 | 37 | 177 | ||
15 | A' | 274 | 253 | 0.923 | 37 | 178 | ||
16 | A" | 3154 | 2997 | 0.950 | 37 | 179 | ||
17 | A" | 3133 | 2985 | 0.953 | 37 | 180 | ||
18 | A" | 3057 | 2947 | 0.964 | 37 | 181 | ||
19 | A" | 1511 | 1472 | 0.974 | 37 | 182 | ||
20 | A" | 1507 | 1454 | 0.965 | 37 | 183 | ||
21 | A" | 1433 | 1377 | 0.961 | 37 | 184 | ||
22 | A" | 1386 | 1334 | 0.963 | 37 | 185 | ||
23 | A" | 1174 | 1123 | 0.957 | 37 | 186 | ||
24 | A" | 974 | 972 | 0.997 | 37 | 187 | ||
25 | A" | 955 | 936 | 0.980 | 37 | 188 | ||
26 | A" | 328 | 317 | 0.968 | 37 | 189 | ||
27 | A" | 243 | 276 | 1.135 | 37 | 190 |
![]() |
160 | ![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
140 | ![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
120 | ![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
100 | ![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
80 | ![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
60 | ![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
40 | ![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
20 | ![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
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 |