![]() |
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 | ||
0.953 ± 0.035 | 66 | 214 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
LiH | Lithium Hydride | 1 | Σ | 1424 | 1360 | 0.955 | 1 | 1 |
Li2 | Lithium diatomic | 1 | Σg | 343 | 346 | 1.011 | 2 | 2 |
NaH | sodium hydride | 1 | Σ | 1176 | 1133 | 0.963 | 3 | 3 |
Na2 | Sodium diatomic | 1 | Σg | 156 | 158 | 1.008 | 4 | 4 |
BeH | beryllium monohydride | 1 | Σ | 2108 | 1987 | 0.942 | 5 | 5 |
C2 | Carbon diatomic | 1 | Σg | 1882 | 1827 | 0.971 | 6 | 6 |
SiH | Silylidyne | 1 | Σ | 2095 | 1971 | 0.941 | 7 | 7 |
CN | Cyano radical | 1 | Σ | 2897 | 2042 | 0.705 | 8 | 8 |
N2 | Nitrogen diatomic | 1 | Σg | 2197 | 2330 | 1.061 | 9 | 9 |
P2 | Phosphorus diatomic | 1 | Σg | 732 | 775 | 1.058 | 10 | 10 |
OH | Hydroxyl radical | 1 | Σ | 3813 | 3570 | 0.936 | 11 | 11 |
LiO | lithium oxide | 1 | Σ | 815 | 799 | 0.981 | 12 | 12 |
CO | Carbon monoxide | 1 | Σ | 2124 | 2143 | 1.009 | 13 | 13 |
NaO | sodium monoxide | 1 | Σ | 494 | 14 | 14 | ||
MgO | magnesium oxide | 1 | Σ | 1031 | 775 | 0.752 | 15 | 15 |
SiO | Silicon monoxide | 1 | Σ | 1200 | 1230 | 1.024 | 16 | 16 |
HS | Mercapto radical | 1 | Σ | 2770 | 2599 | 0.938 | 17 | 17 |
SO | Sulfur monoxide | 1 | Σ | 1148 | 1138 | 0.991 | 18 | 18 |
S2 | Sulfur diatomic | 1 | Σg | 719 | 720 | 1.001 | 19 | 19 |
HF | Hydrogen fluoride | 1 | Σ | 4173 | 3961 | 0.949 | 20 | 20 |
LiF | lithium fluoride | 1 | Σ | 899 | 896 | 0.997 | 21 | 21 |
CF | Fluoromethylidyne | 1 | Σ | 1343 | 1286 | 0.957 | 22 | 22 |
NF | nitrogen fluoride | 1 | Σ | 1185 | 1123 | 0.948 | 23 | 23 |
F2 | Fluorine diatomic | 1 | Σg | 1020 | 894 | 0.877 | 24 | 24 |
NaF | sodium fluoride | 1 | Σ | 554 | 529 | 0.955 | 25 | 25 |
AlF | Aluminum monofluoride | 1 | Σ | 790 | 793 | 1.003 | 26 | 26 |
SF | Monosulfur monofluoride | 1 | Σ | 857 | 829 | 0.967 | 27 | 27 |
HCl | Hydrogen chloride | 1 | Σ | 3061 | 2886 | 0.943 | 28 | 28 |
LiCl | lithium chloride | 1 | Σ | 640 | 634 | 0.991 | 29 | 29 |
ClF | Chlorine monofluoride | 1 | Σ | 807 | 773 | 0.958 | 30 | 30 |
NaCl | Sodium Chloride | 1 | Σ | 355 | 361 | 1.016 | 31 | 31 |
Cl2 | Chlorine diatomic | 1 | Σg | 581 | 554 | 0.954 | 32 | 32 |
BeH2 | beryllium dihydride | 2 | Σu | 2277 | 2159 | 0.948 | 33 | 33 |
3 | Πu | 725 | 698 | 0.963 | 33 | 34 | ||
MgH2 | magnesium dihydride | 2 | Σu | 1664 | 1572 | 0.945 | 34 | 35 |
3 | Πu | 443 | 440 | 0.992 | 34 | 36 | ||
HCN | Hydrogen cyanide | 1 | Σ | 3466 | 3312 | 0.956 | 35 | 37 |
2 | Σ | 2031 | 2089 | 1.028 | 35 | 38 | ||
3 | Π | 724 | 712 | 0.983 | 35 | 39 | ||
H2O | Water | 1 | A1 | 3849 | 3657 | 0.950 | 36 | 40 |
2 | A1 | 1652 | 1595 | 0.966 | 36 | 41 | ||
3 | B2 | 3967 | 3756 | 0.947 | 36 | 42 | ||
HO2 | Hydroperoxy radical | 1 | A' | 3689 | 3436 | 0.931 | 37 | 43 |
2 | A' | 1458 | 1392 | 0.955 | 37 | 44 | ||
3 | A' | 1233 | 1098 | 0.890 | 37 | 45 | ||
CO2 | Carbon dioxide | 1 | Σg | 1332 | 1333 | 1.001 | 38 | 46 |
2 | Σu | 2421 | 2349 | 0.970 | 38 | 47 | ||
3 | Πu | 660 | 667 | 1.010 | 38 | 48 | ||
N2O | Nitrous oxide | 1 | Σ | 2240 | 2224 | 0.993 | 39 | 49 |
2 | Σ | 1296 | 1285 | 0.992 | 39 | 50 | ||
3 | Π | 596 | 589 | 0.989 | 39 | 51 | ||
H2S | Hydrogen sulfide | 1 | A1 | 2786 | 2615 | 0.939 | 40 | 52 |
2 | A1 | 1216 | 1183 | 0.973 | 40 | 53 | ||
3 | B2 | 2805 | 2626 | 0.936 | 40 | 54 | ||
SO2 | Sulfur dioxide | 1 | A1 | 1134 | 1151 | 1.016 | 41 | 55 |
2 | A1 | 506 | 518 | 1.023 | 41 | 56 | ||
3 | B2 | 1363 | 1362 | 0.999 | 41 | 57 | ||
CS2 | Carbon disulfide | 1 | Σg | 679 | 658 | 0.970 | 42 | 58 |
2 | Σu | 1627 | 1535 | 0.944 | 42 | 59 | ||
3 | Πu | 405 | 397 | 0.981 | 42 | 60 | ||
CF2 | Difluoromethylene | 1 | A1 | 1271 | 1225 | 0.964 | 43 | 61 |
2 | A1 | 681 | 667 | 0.979 | 43 | 62 | ||
3 | B2 | 1165 | 1114 | 0.957 | 43 | 63 | ||
FNO | Nitrosyl fluoride | 1 | A' | 1868 | 1844 | 0.987 | 44 | 64 |
2 | A' | 771 | 766 | 0.994 | 44 | 65 | ||
3 | A' | 506 | 520 | 1.027 | 44 | 66 | ||
HOCl | hypochlorous acid | 1 | A' | 3802 | 3609 | 0.949 | 45 | 67 |
2 | A' | 1280 | 1239 | 0.967 | 45 | 68 | ||
3 | A' | 771 | 724 | 0.939 | 45 | 69 | ||
BH3 | boron trihydride | 2 | A2" | 1175 | 1148 | 0.976 | 46 | 70 |
3 | E' | 2745 | 2602 | 0.948 | 46 | 71 | ||
4 | E' | 1241 | 1197 | 0.964 | 46 | 72 | ||
AlH3 | aluminum trihydride | 1 | A1' | 1984 | 1900 | 0.958 | 47 | 73 |
2 | A2" | 730 | 698 | 0.956 | 47 | 74 | ||
3 | E' | 1984 | 1883 | 0.949 | 47 | 75 | ||
4 | E' | 810 | 783 | 0.968 | 47 | 76 | ||
C2H2 | Acetylene | 1 | Σg | 3531 | 3374 | 0.956 | 48 | 77 |
2 | Σg | 1978 | 1974 | 0.998 | 48 | 78 | ||
3 | Σu | 3446 | 3289 | 0.955 | 48 | 79 | ||
4 | Πg | 590 | 612 | 1.036 | 48 | 80 | ||
5 | Πu | 753 | 730 | 0.970 | 48 | 81 | ||
SiH3 | Silyl radical | 1 | A1 | 2271 | 2136 | 0.941 | 49 | 82 |
2 | A1 | 804 | 728 | 0.905 | 49 | 83 | ||
3 | E | 2304 | 2185 | 0.949 | 49 | 84 | ||
4 | E | 965 | 922 | 0.956 | 49 | 85 | ||
PH3 | Phosphine | 1 | A1 | 2481 | 2323 | 0.936 | 50 | 86 |
2 | A1 | 1025 | 992 | 0.968 | 50 | 87 | ||
3 | E | 2493 | 2328 | 0.934 | 50 | 88 | ||
4 | E | 1166 | 1118 | 0.959 | 50 | 89 | ||
H2CO | Formaldehyde | 1 | A1 | 2969 | 2782 | 0.937 | 51 | 90 |
2 | A1 | 1773 | 1746 | 0.985 | 51 | 91 | ||
3 | A1 | 1553 | 1500 | 0.966 | 51 | 92 | ||
4 | B1 | 1208 | 1167 | 0.966 | 51 | 93 | ||
5 | B2 | 3041 | 2843 | 0.935 | 51 | 94 | ||
6 | B2 | 1280 | 1249 | 0.976 | 51 | 95 | ||
H2O2 | Hydrogen peroxide | 1 | A | 3814 | 3599 | 0.944 | 52 | 96 |
2 | A | 1438 | 1402 | 0.975 | 52 | 97 | ||
3 | A | 945 | 877 | 0.928 | 52 | 98 | ||
4 | A | 373 | 371 | 0.996 | 52 | 99 | ||
5 | B | 3813 | 3608 | 0.946 | 52 | 100 | ||
6 | B | 1328 | 1266 | 0.953 | 52 | 101 | ||
H2CS | Thioformaldehyde | 1 | A1 | 3110 | 2971 | 0.955 | 53 | 102 |
2 | A1 | 1507 | 1456 | 0.966 | 53 | 103 | ||
3 | A1 | 1103 | 1059 | 0.960 | 53 | 104 | ||
4 | B1 | 1026 | 990 | 0.965 | 53 | 105 | ||
5 | B2 | 3205 | 3025 | 0.944 | 53 | 106 | ||
6 | B2 | 1015 | 991 | 0.977 | 53 | 107 | ||
H2S2 | Disulfane | 1 | A | 2736 | 2556 | 0.934 | 54 | 108 |
2 | A | 912 | 882 | 0.967 | 54 | 109 | ||
3 | A | 540 | 515 | 0.953 | 54 | 110 | ||
4 | A | 452 | 417 | 0.923 | 54 | 111 | ||
5 | B | 2739 | 2559 | 0.934 | 54 | 112 | ||
6 | B | 910 | 878 | 0.964 | 54 | 113 | ||
BF3 | Borane, trifluoro- | 1 | A1' | 896 | 888 | 0.991 | 55 | 114 |
2 | A2" | 696 | 691 | 0.992 | 55 | 115 | ||
3 | E' | 1483 | 1449 | 0.977 | 55 | 116 | ||
4 | E' | 482 | 480 | 0.996 | 55 | 117 | ||
AlF3 | Aluminum trifluoride | 1 | A1' | 689 | 690 | 1.001 | 56 | 118 |
2 | A2" | 300 | 297 | 0.990 | 56 | 119 | ||
3 | E' | 956 | 935 | 0.978 | 56 | 120 | ||
4 | E' | 243 | 263 | 1.080 | 56 | 121 | ||
ClF3 | Chlorine trifluoride | 1 | A1 | 790 | 752 | 0.952 | 57 | 122 |
2 | A1 | 550 | 529 | 0.962 | 57 | 123 | ||
3 | A1 | 337 | 328 | 0.973 | 57 | 124 | ||
4 | B1 | 341 | 328 | 0.962 | 57 | 125 | ||
5 | B2 | 758 | 702 | 0.926 | 57 | 126 | ||
6 | B2 | 446 | 442 | 0.991 | 57 | 127 | ||
CH4 | Methane | 1 | A1 | 3077 | 2917 | 0.948 | 58 | 128 |
2 | E | 1586 | 1534 | 0.967 | 58 | 129 | ||
3 | T2 | 3213 | 3019 | 0.940 | 58 | 130 | ||
4 | T2 | 1350 | 1306 | 0.967 | 58 | 131 | ||
SiH4 | Silane | 1 | A1 | 2299 | 2187 | 0.951 | 59 | 132 |
2 | E | 1006 | 975 | 0.969 | 59 | 133 | ||
3 | T2 | 2305 | 2191 | 0.950 | 59 | 134 | ||
4 | T2 | 953 | 914 | 0.959 | 59 | 135 | ||
CH3Cl | Methyl chloride | 1 | A1 | 3115 | 2966 | 0.952 | 60 | 136 |
2 | A1 | 1397 | 1355 | 0.970 | 60 | 137 | ||
3 | A1 | 771 | 732 | 0.949 | 60 | 138 | ||
4 | E | 3226 | 3042 | 0.943 | 60 | 139 | ||
5 | E | 1506 | 1455 | 0.966 | 60 | 140 | ||
6 | E | 1044 | 1015 | 0.972 | 60 | 141 | ||
C2H4 | Ethylene | 1 | Ag | 3196 | 3026 | 0.947 | 61 | 142 |
2 | Ag | 1685 | 1623 | 0.963 | 61 | 143 | ||
3 | Ag | 1385 | 1342 | 0.969 | 61 | 144 | ||
4 | Au | 1077 | 1023 | 0.950 | 61 | 145 | ||
5 | B1u | 3180 | 2989 | 0.940 | 61 | 146 | ||
6 | B1u | 1485 | 1444 | 0.972 | 61 | 147 | ||
7 | B2g | 960 | 940 | 0.979 | 61 | 148 | ||
8 | B2u | 3295 | 3105 | 0.942 | 61 | 149 | ||
9 | B2u | 828 | 826 | 0.997 | 61 | 150 | ||
10 | B3g | 3269 | 3086 | 0.944 | 61 | 151 | ||
11 | B3g | 1247 | 1217 | 0.976 | 61 | 152 | ||
12 | B3u | 983 | 949 | 0.966 | 61 | 153 | ||
B2Cl4 | Diboron tetrachloride | 1 | A1 | 1164 | 1122 | 0.964 | 62 | 154 |
2 | A1 | 412 | 401 | 0.973 | 62 | 155 | ||
3 | A1 | 174 | 176 | 1.013 | 62 | 156 | ||
5 | B2 | 749 | 728 | 0.973 | 62 | 157 | ||
6 | B2 | 295 | 289 | 0.981 | 62 | 158 | ||
7 | E | 950 | 917 | 0.965 | 62 | 159 | ||
8 | E | 503 | 512 | 1.017 | 62 | 160 | ||
9 | E | 95 | 104 | 1.098 | 62 | 161 | ||
CH2CCH2 | allene | 1 | A1 | 3178 | 3015 | 0.949 | 63 | 162 |
2 | A1 | 1489 | 1443 | 0.969 | 63 | 163 | ||
3 | A1 | 1097 | 1073 | 0.978 | 63 | 164 | ||
4 | B1 | 896 | 865 | 0.965 | 63 | 165 | ||
5 | B2 | 3178 | 3007 | 0.946 | 63 | 166 | ||
6 | B2 | 2039 | 1957 | 0.960 | 63 | 167 | ||
7 | B2 | 1437 | 1398 | 0.973 | 63 | 168 | ||
8 | E | 3270 | 3086 | 0.944 | 63 | 169 | ||
9 | E | 1018 | 999 | 0.982 | 63 | 170 | ||
10 | E | 862 | 841 | 0.976 | 63 | 171 | ||
11 | E | 362 | 355 | 0.980 | 63 | 172 | ||
C2H4O | Ethylene oxide | 1 | A1 | 3157 | 3006 | 0.952 | 64 | 173 |
2 | A1 | 1556 | 1467 | 0.943 | 64 | 174 | ||
3 | A1 | 1313 | 1267 | 0.965 | 64 | 175 | ||
4 | A1 | 1156 | 1146 | 0.991 | 64 | 176 | ||
5 | A1 | 909 | 857 | 0.943 | 64 | 177 | ||
6 | A2 | 3247 | 3063 | 0.943 | 64 | 178 | ||
7 | A2 | 1184 | 1050 | 0.887 | 64 | 179 | ||
8 | A2 | 1058 | 1020 | 0.964 | 64 | 180 | ||
9 | B1 | 3261 | 3065 | 0.940 | 64 | 181 | ||
10 | B1 | 1179 | 1146 | 0.972 | 64 | 182 | ||
11 | B1 | 825 | 797 | 0.966 | 64 | 183 | ||
12 | B2 | 3150 | 3006 | 0.954 | 64 | 184 | ||
13 | B2 | 1522 | 1459 | 0.959 | 64 | 185 | ||
14 | B2 | 1160 | 1159 | 0.999 | 64 | 186 | ||
15 | B2 | 858 | 824 | 0.960 | 64 | 187 | ||
H2SO4 | Sulfuric acid | 1 | A | 3799 | 3563 | 0.938 | 65 | 188 |
2 | A | 1260 | 1216 | 0.965 | 65 | 189 | ||
3 | A | 1163 | 1136 | 0.977 | 65 | 190 | ||
4 | A | 847 | 831 | 0.981 | 65 | 191 | ||
5 | A | 551 | 548 | 0.994 | 65 | 192 | ||
6 | A | 448 | 422 | 0.942 | 65 | 193 | ||
7 | A | 384 | 379 | 0.987 | 65 | 194 | ||
8 | A | 252 | 224 | 0.889 | 65 | 195 | ||
9 | B | 3794 | 3567 | 0.940 | 65 | 196 | ||
10 | B | 1518 | 1452 | 0.957 | 65 | 197 | ||
11 | B | 1180 | 1157 | 0.980 | 65 | 198 | ||
12 | B | 902 | 882 | 0.978 | 65 | 199 | ||
13 | B | 562 | 558 | 0.993 | 65 | 200 | ||
14 | B | 503 | 506 | 1.005 | 65 | 201 | ||
15 | B | 338 | 288 | 0.851 | 65 | 202 | ||
C2H6 | Ethane | 1 | A1g | 3081 | 2954 | 0.959 | 66 | 203 |
2 | A1g | 1430 | 1388 | 0.970 | 66 | 204 | ||
3 | A1g | 1028 | 995 | 0.967 | 66 | 205 | ||
4 | A1u | 315 | 289 | 0.916 | 66 | 206 | ||
5 | A2u | 3083 | 2896 | 0.939 | 66 | 207 | ||
6 | A2u | 1411 | 1379 | 0.977 | 66 | 208 | ||
7 | Eg | 3156 | 2969 | 0.941 | 66 | 209 | ||
8 | Eg | 1523 | 1468 | 0.964 | 66 | 210 | ||
9 | Eg | 1230 | 1190 | 0.968 | 66 | 211 | ||
10 | Eu | 3178 | 2985 | 0.939 | 66 | 212 | ||
11 | Eu | 1523 | 1469 | 0.964 | 66 | 213 | ||
12 | Eu | 827 | 822 | 0.994 | 66 | 214 |
![]() |
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 |