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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 | ||
0.988 ± 0.024 | 48 | 298 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
LiH | Lithium Hydride | 1 | Σ | 1379 | 1360 | 0.986 | 1 | 1 |
Li2 | Lithium diatomic | 1 | Σg | 341 | 346 | 1.016 | 2 | 2 |
NaH | sodium hydride | 1 | Σ | 1147 | 1133 | 0.988 | 3 | 3 |
Na2 | Sodium diatomic | 1 | Σg | 161 | 158 | 0.981 | 4 | 4 |
BeH | beryllium monohydride | 1 | Σ | 2017 | 1987 | 0.985 | 5 | 5 |
CN | Cyano radical | 1 | Σ | 2157 | 2042 | 0.947 | 6 | 6 |
N2 | Nitrogen diatomic | 1 | Σg | 2419 | 2330 | 0.963 | 7 | 7 |
P2 | Phosphorus diatomic | 1 | Σg | 789 | 775 | 0.982 | 8 | 8 |
OH | Hydroxyl radical | 1 | Σ | 3603 | 3570 | 0.991 | 9 | 9 |
BeO | beryllium oxide | 1 | Σ | 1485 | 1435 | 0.966 | 10 | 10 |
CO | Carbon monoxide | 1 | Σ | 2192 | 2143 | 0.978 | 11 | 11 |
1 | Σ | 1808 | 11 | 12 | ||||
HS | Mercapto radical | 1 | Σ | 2607 | 2599 | 0.997 | 12 | 13 |
SO | Sulfur monoxide | 1 | Σ | 1118 | 1138 | 1.018 | 13 | 14 |
HF | Hydrogen fluoride | 1 | Σ | 3992 | 3961 | 0.992 | 14 | 15 |
F2 | Fluorine diatomic | 1 | Σg | 1047 | 894 | 0.854 | 15 | 16 |
SF | Monosulfur monofluoride | 1 | Σ | 824 | 829 | 1.006 | 16 | 17 |
HCl | Hydrogen chloride | 1 | Σ | 2868 | 2886 | 1.006 | 17 | 18 |
NaCl | Sodium Chloride | 1 | Σ | 361 | 361 | 1.000 | 18 | 19 |
AlCl | Aluminum monochloride | 1 | Σ | 468 | 478 | 1.021 | 19 | 20 |
SCl | sulfur monochloride | 1 | Σ | 569 | 577 | 1.014 | 20 | 21 |
Cl2 | Chlorine diatomic | 1 | Σg | 539 | 554 | 1.028 | 21 | 22 |
BeH2 | beryllium dihydride | 2 | Σu | 2217 | 2159 | 0.974 | 22 | 23 |
3 | Πu | 726 | 698 | 0.962 | 22 | 24 | ||
SiH2 | silicon dihydride | 1 | A1 | 1984 | 1996 | 1.006 | 23 | 25 |
2 | A1 | 961 | 999 | 1.040 | 23 | 26 | ||
3 | B2 | 1993 | 1993 | 1.000 | 23 | 27 | ||
HCN | Hydrogen cyanide | 1 | Σ | 3366 | 3312 | 0.984 | 24 | 28 |
2 | Σ | 2172 | 2089 | 0.962 | 24 | 29 | ||
3 | Π | 739 | 712 | 0.963 | 24 | 30 | ||
CO2 | Carbon dioxide | 1 | Σg | 1366 | 1333 | 0.976 | 25 | 31 |
2 | Σu | 2445 | 2349 | 0.961 | 25 | 32 | ||
3 | Πu | 657 | 667 | 1.016 | 25 | 33 | ||
N2O | Nitrous oxide | 1 | Σ | 2375 | 2224 | 0.936 | 26 | 34 |
2 | Σ | 1359 | 1285 | 0.946 | 26 | 35 | ||
3 | Π | 592 | 589 | 0.995 | 26 | 36 | ||
SO2 | Sulfur dioxide | 1 | A1 | 1114 | 1151 | 1.034 | 27 | 37 |
2 | A1 | 482 | 518 | 1.075 | 27 | 38 | ||
3 | B2 | 1279 | 1362 | 1.064 | 27 | 39 | ||
BH3 | boron trihydride | 2 | A2" | 1097 | 1148 | 1.046 | 28 | 40 |
3 | E' | 2647 | 2602 | 0.983 | 28 | 41 | ||
4 | E' | 1130 | 1197 | 1.059 | 28 | 42 | ||
C2H2 | Acetylene | 1 | Σg | 3445 | 3374 | 0.979 | 29 | 43 |
2 | Σg | 2041 | 1974 | 0.967 | 29 | 44 | ||
3 | Σu | 3342 | 3289 | 0.984 | 29 | 45 | ||
4 | Πg | 601 | 612 | 1.018 | 29 | 46 | ||
5 | Πu | 725 | 730 | 1.007 | 29 | 47 | ||
NH3 | Ammonia | 1 | A1 | 3424 | 3337 | 0.974 | 30 | 48 |
2 | A1 | 910 | 950 | 1.044 | 30 | 49 | ||
3 | E | 3571 | 3444 | 0.965 | 30 | 50 | ||
4 | E | 1588 | 1627 | 1.024 | 30 | 51 | ||
H2CO | Formaldehyde | 1 | A1 | 2787 | 2782 | 0.998 | 31 | 52 |
2 | A1 | 1820 | 1746 | 0.960 | 31 | 53 | ||
3 | A1 | 1483 | 1500 | 1.012 | 31 | 54 | ||
4 | B1 | 1160 | 1167 | 1.006 | 31 | 55 | ||
5 | B2 | 2839 | 2843 | 1.001 | 31 | 56 | ||
6 | B2 | 1228 | 1249 | 1.017 | 31 | 57 | ||
BF3 | Borane, trifluoro- | 1 | A1' | 891 | 888 | 0.996 | 32 | 58 |
2 | A2" | 664 | 691 | 1.041 | 32 | 59 | ||
3 | E' | 1479 | 1449 | 0.980 | 32 | 60 | ||
4 | E' | 461 | 480 | 1.042 | 32 | 61 | ||
AlF3 | Aluminum trifluoride | 1 | A1' | 675 | 690 | 1.022 | 33 | 62 |
2 | A2" | 280 | 297 | 1.062 | 33 | 63 | ||
3 | E' | 945 | 935 | 0.990 | 33 | 64 | ||
4 | E' | 230 | 263 | 1.145 | 33 | 65 | ||
CH4 | Methane | 1 | A1 | 2977 | 2917 | 0.980 | 34 | 66 |
2 | E | 1493 | 1534 | 1.028 | 34 | 67 | ||
3 | T2 | 3109 | 3019 | 0.971 | 34 | 68 | ||
4 | T2 | 1265 | 1306 | 1.032 | 34 | 69 | ||
B2Cl4 | Diboron tetrachloride | 1 | A1 | 1148 | 1122 | 0.977 | 35 | 70 |
2 | A1 | 407 | 401 | 0.985 | 35 | 71 | ||
3 | A1 | 170 | 176 | 1.035 | 35 | 72 | ||
5 | B2 | 736 | 728 | 0.989 | 35 | 73 | ||
6 | B2 | 287 | 289 | 1.005 | 35 | 74 | ||
7 | E | 926 | 917 | 0.990 | 35 | 75 | ||
8 | E | 475 | 512 | 1.078 | 35 | 76 | ||
9 | E | 88 | 104 | 1.178 | 35 | 77 | ||
CH2N4 | 1H-Tetrazole | 1 | A' | 3550 | 3447 | 0.971 | 36 | 78 |
2 | A' | 3210 | 3102 | 0.966 | 36 | 79 | ||
3 | A' | 1472 | 1441 | 0.979 | 36 | 80 | ||
4 | A' | 1428 | 1384 | 0.969 | 36 | 81 | ||
5 | A' | 1278 | 1259 | 0.985 | 36 | 82 | ||
6 | A' | 1233 | 1159 | 0.940 | 36 | 83 | ||
7 | A' | 1129 | 1084 | 0.960 | 36 | 84 | ||
8 | A' | 1071 | 1015 | 0.948 | 36 | 85 | ||
9 | A' | 1047 | 1002 | 0.957 | 36 | 86 | ||
10 | A' | 1000 | 969 | 0.969 | 36 | 87 | ||
11 | A' | 961 | 925 | 0.962 | 36 | 88 | ||
12 | A" | 801 | 906 | 1.132 | 36 | 89 | ||
13 | A" | 733 | 663 | 0.905 | 36 | 90 | ||
14 | A" | 690 | 658 | 0.953 | 36 | 91 | ||
15 | A" | 607 | 578 | 0.953 | 36 | 92 | ||
C2H6 | Ethane | 1 | A1g | 2973 | 2954 | 0.994 | 37 | 93 |
2 | A1g | 1364 | 1388 | 1.017 | 37 | 94 | ||
3 | A1g | 1029 | 995 | 0.967 | 37 | 95 | ||
4 | A1u | 311 | 289 | 0.928 | 37 | 96 | ||
5 | A2u | 2977 | 2896 | 0.973 | 37 | 97 | ||
6 | A2u | 1341 | 1379 | 1.028 | 37 | 98 | ||
7 | Eg | 3037 | 2969 | 0.978 | 37 | 99 | ||
8 | Eg | 1435 | 1468 | 1.023 | 37 | 100 | ||
9 | Eg | 1167 | 1190 | 1.020 | 37 | 101 | ||
10 | Eu | 3061 | 2985 | 0.975 | 37 | 102 | ||
11 | Eu | 1434 | 1469 | 1.024 | 37 | 103 | ||
12 | Eu | 796 | 822 | 1.033 | 37 | 104 | ||
C3H5 | Allyl radical | 1 | A1 | 3182 | 3114 | 0.979 | 38 | 105 |
2 | A1 | 3078 | 3048 | 0.990 | 38 | 106 | ||
4 | A1 | 1459 | 1488 | 1.020 | 38 | 107 | ||
5 | A1 | 1245 | 1245 | 1.000 | 38 | 108 | ||
6 | A1 | 1018 | 1066 | 1.047 | 38 | 109 | ||
7 | A1 | 414 | 427 | 1.031 | 38 | 110 | ||
9 | A2 | 528 | 549 | 1.039 | 38 | 111 | ||
10 | B1 | 982 | 968 | 0.986 | 38 | 112 | ||
11 | B1 | 808 | 802 | 0.993 | 38 | 113 | ||
12 | B1 | 513 | 518 | 1.010 | 38 | 114 | ||
13 | B2 | 3180 | 3105 | 0.976 | 38 | 115 | ||
14 | B2 | 3075 | 3016 | 0.981 | 38 | 116 | ||
15 | B2 | 1508 | 1463 | 0.970 | 38 | 117 | ||
16 | B2 | 1366 | 1389 | 1.017 | 38 | 118 | ||
17 | B2 | 1220 | 1182 | 0.969 | 38 | 119 | ||
C3H3NO | Oxazole | 1 | A' | 3226 | 3170 | 0.983 | 39 | 120 |
2 | A' | 3200 | 3144 | 0.982 | 39 | 121 | ||
3 | A' | 3188 | 3141 | 0.985 | 39 | 122 | ||
4 | A' | 1553 | 1537 | 0.990 | 39 | 123 | ||
5 | A' | 1510 | 1504 | 0.996 | 39 | 124 | ||
6 | A' | 1345 | 1324 | 0.984 | 39 | 125 | ||
7 | A' | 1228 | 1252 | 1.020 | 39 | 126 | ||
8 | A' | 1157 | 1139 | 0.984 | 39 | 127 | ||
9 | A' | 1153 | 1086 | 0.942 | 39 | 128 | ||
10 | A' | 1084 | 1078 | 0.994 | 39 | 129 | ||
11 | A' | 1074 | 1046 | 0.974 | 39 | 130 | ||
12 | A' | 918 | 899 | 0.979 | 39 | 131 | ||
13 | A' | 903 | 854 | 0.946 | 39 | 132 | ||
14 | A" | 837 | 907 | 1.084 | 39 | 133 | ||
15 | A" | 795 | 830 | 1.044 | 39 | 134 | ||
16 | A" | 733 | 750 | 1.023 | 39 | 135 | ||
17 | A" | 660 | 647 | 0.980 | 39 | 136 | ||
18 | A" | 622 | 607 | 0.975 | 39 | 137 | ||
C3H6 | Cyclopropane | 1 | A1' | 3078 | 3038 | 0.987 | 40 | 138 |
2 | A1' | 1462 | 1479 | 1.011 | 40 | 139 | ||
3 | A1' | 1226 | 1188 | 0.969 | 40 | 140 | ||
4 | A1" | 1104 | 1126 | 1.020 | 40 | 141 | ||
5 | A2' | 1041 | 1070 | 1.027 | 40 | 142 | ||
6 | A2" | 3171 | 3103 | 0.979 | 40 | 143 | ||
7 | A2" | 838 | 854 | 1.020 | 40 | 144 | ||
8 | E' | 3072 | 3025 | 0.985 | 40 | 145 | ||
9 | E' | 1404 | 1438 | 1.024 | 40 | 146 | ||
10 | E' | 1008 | 1029 | 1.021 | 40 | 147 | ||
11 | E' | 907 | 866 | 0.955 | 40 | 148 | ||
12 | E" | 3151 | 3082 | 0.978 | 40 | 149 | ||
13 | E" | 1165 | 1188 | 1.019 | 40 | 150 | ||
14 | E" | 721 | 739 | 1.025 | 40 | 151 | ||
CH2CHCH3 | Propene | 1 | A' | 3158 | 3090 | 0.978 | 41 | 152 |
2 | A' | 3068 | 3013 | 0.982 | 41 | 153 | ||
3 | A' | 3062 | 2991 | 0.977 | 41 | 154 | ||
4 | A' | 3046 | 2954 | 0.970 | 41 | 155 | ||
5 | A' | 2959 | 2871 | 0.970 | 41 | 156 | ||
6 | A' | 1696 | 1650 | 0.973 | 41 | 157 | ||
7 | A' | 1420 | 1470 | 1.035 | 41 | 158 | ||
8 | A' | 1382 | 1420 | 1.028 | 41 | 159 | ||
9 | A' | 1337 | 1378 | 1.031 | 41 | 160 | ||
10 | A' | 1276 | 1297 | 1.016 | 41 | 161 | ||
11 | A' | 1156 | 1171 | 1.013 | 41 | 162 | ||
12 | A' | 934 | 963 | 1.031 | 41 | 163 | ||
13 | A' | 907 | 920 | 1.014 | 41 | 164 | ||
14 | A' | 415 | 428 | 1.030 | 41 | 165 | ||
15 | A" | 3020 | 2954 | 0.978 | 41 | 166 | ||
16 | A" | 1403 | 1443 | 1.028 | 41 | 167 | ||
17 | A" | 1023 | 1045 | 1.022 | 41 | 168 | ||
18 | A" | 989 | 991 | 1.002 | 41 | 169 | ||
19 | A" | 900 | 912 | 1.014 | 41 | 170 | ||
20 | A" | 578 | 578 | 1.000 | 41 | 171 | ||
21 | A" | 213 | 174 | 0.818 | 41 | 172 | ||
CHCCH2CH3 | 1-Butyne | 1 | A' | 3402 | 3332 | 0.979 | 42 | 173 |
2 | A' | 3069 | 2988 | 0.974 | 42 | 174 | ||
3 | A' | 2985 | 42 | 175 | ||||
4 | A' | 2959 | 42 | 176 | ||||
5 | A' | 2197 | 2116 | 0.963 | 42 | 177 | ||
6 | A' | 1435 | 1470 | 1.025 | 42 | 178 | ||
7 | A' | 1400 | 1446 | 1.033 | 42 | 179 | ||
8 | A' | 1348 | 1385 | 1.027 | 42 | 180 | ||
9 | A' | 1297 | 1322 | 1.019 | 42 | 181 | ||
10 | A' | 1064 | 1070 | 1.006 | 42 | 182 | ||
11 | A' | 1036 | 1008 | 0.973 | 42 | 183 | ||
12 | A' | 858 | 840 | 0.979 | 42 | 184 | ||
13 | A' | 625 | 634 | 1.015 | 42 | 185 | ||
14 | A' | 514 | 509 | 0.990 | 42 | 186 | ||
15 | A' | 194 | 197 | 1.014 | 42 | 187 | ||
16 | A" | 3070 | 2988 | 0.973 | 42 | 188 | ||
17 | A" | 2991 | 2939 | 0.983 | 42 | 189 | ||
18 | A" | 1423 | 1462 | 1.027 | 42 | 190 | ||
19 | A" | 1234 | 1261 | 1.022 | 42 | 191 | ||
20 | A" | 1057 | 1090 | 1.031 | 42 | 192 | ||
21 | A" | 759 | 782 | 1.030 | 42 | 193 | ||
22 | A" | 612 | 630 | 1.030 | 42 | 194 | ||
23 | A" | 360 | 344 | 0.956 | 42 | 195 | ||
24 | A" | 215 | 213 | 0.989 | 42 | 196 | ||
C4H6 | Bicyclo[1.1.0]butane | 1 | A1 | 3188 | 3131 | 0.982 | 43 | 197 |
2 | A1 | 3107 | 3044 | 0.980 | 43 | 198 | ||
3 | A1 | 2986 | 2935 | 0.983 | 43 | 199 | ||
4 | A1 | 1472 | 1501 | 1.020 | 43 | 200 | ||
5 | A1 | 1291 | 1266 | 0.981 | 43 | 201 | ||
6 | A1 | 1081 | 1081 | 0.999 | 43 | 202 | ||
7 | A1 | 894 | 839 | 0.938 | 43 | 203 | ||
8 | A1 | 682 | 657 | 0.963 | 43 | 204 | ||
9 | A1 | 427 | 423 | 0.989 | 43 | 205 | ||
10 | A2 | 1132 | 1172 | 1.035 | 43 | 206 | ||
11 | A2 | 1042 | 1063 | 1.020 | 43 | 207 | ||
12 | A2 | 912 | 909 | 0.997 | 43 | 208 | ||
13 | A2 | 846 | 838 | 0.991 | 43 | 209 | ||
14 | B1 | 3175 | 3120 | 0.982 | 43 | 210 | ||
15 | B1 | 1141 | 1110 | 0.973 | 43 | 211 | ||
16 | B1 | 1092 | 1092 | 1.000 | 43 | 212 | ||
17 | B1 | 964 | 980 | 1.017 | 43 | 213 | ||
18 | B1 | 760 | 737 | 0.969 | 43 | 214 | ||
19 | B2 | 3110 | 3044 | 0.979 | 43 | 215 | ||
20 | B2 | 2995 | 2969 | 0.991 | 43 | 216 | ||
21 | B2 | 1421 | 1485 | 1.045 | 43 | 217 | ||
22 | B2 | 1298 | 1261 | 0.972 | 43 | 218 | ||
23 | B2 | 1077 | 1081 | 1.004 | 43 | 219 | ||
24 | B2 | 920 | 935 | 1.017 | 43 | 220 |
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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 |