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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 | ||
0.929 ± 0.087 | 122 | 551 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
H2 | Hydrogen diatomic | 1 | Σg | 4278 | 4161 | 0.973 | 1 | 1 |
LiH | Lithium Hydride | 1 | Σ | 1382 | 1360 | 0.984 | 2 | 2 |
Li2 | Lithium diatomic | 1 | Σg | 350 | 346 | 0.988 | 3 | 3 |
NaH | sodium hydride | 1 | Σ | 1141 | 1133 | 0.993 | 4 | 4 |
Na2 | Sodium diatomic | 1 | Σg | 156 | 158 | 1.013 | 5 | 5 |
BeH | beryllium monohydride | 1 | Σ | 2017 | 1987 | 0.985 | 6 | 6 |
MgH | magnesium monohydride | 1 | Σ | 1454 | 1432 | 0.985 | 7 | 7 |
BH | Boron monohydride | 1 | Σ | 2342 | 2269 | 0.969 | 8 | 8 |
AlH | aluminum monohydride | 1 | Σ | 1687 | 1625 | 0.963 | 9 | 9 |
CH | Methylidyne | 1 | Σ | 2862 | 2733 | 0.955 | 10 | 10 |
1 | Σ | 3141 | 10 | 11 | ||||
C2 | Carbon diatomic | 1 | Σg | 1915 | 1827 | 0.954 | 11 | 12 |
SiH | Silylidyne | 1 | Σ | 2002 | 1971 | 0.985 | 12 | 13 |
Si2 | Silicon diatomic | 1 | Σg | 572 | 507 | 0.887 | 13 | 14 |
NH | Imidogen | 1 | Σ | 3312 | 3126 | 0.944 | 14 | 15 |
CN | Cyano radical | 1 | Σ | 2600 | 2042 | 0.786 | 15 | 16 |
N2 | Nitrogen diatomic | 1 | Σg | 2516 | 2330 | 0.926 | 16 | 17 |
1 | Σg | 1866 | 1733 | 0.929 | 16 | 18 | ||
SiN | Silicon nitride | 1 | Σ | 1333 | 1138 | 0.854 | 17 | 19 |
PH | phosphorus monohydride | 1 | Σ | 2306 | 2276 | 0.987 | 18 | 20 |
1 | Σ | 2350 | 2319 | 0.987 | 18 | 21 | ||
CP | Carbon monophosphide | 1 | Σ | 1187 | 1226 | 1.033 | 19 | 22 |
PN | Phosphorus mononitride | 1 | Σ | 1465 | 1323 | 0.903 | 20 | 23 |
P2 | Phosphorus diatomic | 1 | Σg | 843 | 775 | 0.920 | 21 | 24 |
OH | Hydroxyl radical | 1 | Σ | 3776 | 3570 | 0.945 | 22 | 25 |
LiO | lithium oxide | 1 | Σ | 849 | 799 | 0.941 | 23 | 26 |
BeO | beryllium oxide | 1 | Σ | 1612 | 1435 | 0.890 | 24 | 27 |
BO | boron monoxide | 1 | Σ | 2023 | 1862 | 0.920 | 25 | 28 |
CO | Carbon monoxide | 1 | Σ | 2311 | 2143 | 0.927 | 26 | 29 |
1 | Σ | 2282 | 26 | 30 | ||||
NaO | sodium monoxide | 1 | Σ | 564 | 27 | 31 | ||
MgO | magnesium oxide | 1 | Σ | 826 | 775 | 0.939 | 28 | 32 |
SiO | Silicon monoxide | 1 | Σ | 1337 | 1230 | 0.920 | 29 | 33 |
HS | Mercapto radical | 1 | Σ | 2621 | 2599 | 0.992 | 30 | 34 |
BeS | beryllium sulfide | 1 | Σ | 1043 | 986 | 0.945 | 31 | 35 |
BS | boron sulfide | 1 | Σ | 1238 | 1167 | 0.943 | 32 | 36 |
CS | carbon monosulfide | 1 | Σ | 1393 | 1272 | 0.914 | 33 | 37 |
SO | Sulfur monoxide | 1 | Σ | 1213 | 1138 | 0.938 | 34 | 38 |
1 | Σ | 1180 | 1054 | 0.893 | 34 | 39 | ||
MgS | magnesium sulfide | 1 | Σ | 529 | 523 | 0.989 | 35 | 40 |
AlS | Aluminum sulfide | 1 | Σ | 640 | 610 | 0.954 | 36 | 41 |
SiS | silicon monosulfide | 1 | Σ | 796 | 744 | 0.936 | 37 | 42 |
S2 | Sulfur diatomic | 1 | Σg | 737 | 720 | 0.978 | 38 | 43 |
HF | Hydrogen fluoride | 1 | Σ | 4159 | 3961 | 0.952 | 39 | 44 |
LiF | lithium fluoride | 1 | Σ | 971 | 896 | 0.922 | 40 | 45 |
BeF | Beryllium monofluoride | 1 | Σ | 1255 | 41 | 46 | ||
CF | Fluoromethylidyne | 1 | Σ | 1374 | 1286 | 0.936 | 42 | 47 |
NF | nitrogen fluoride | 1 | Σ | 1217 | 1123 | 0.923 | 43 | 48 |
F2 | Fluorine diatomic | 1 | Σg | 1024 | 894 | 0.873 | 44 | 49 |
NaF | sodium fluoride | 1 | Σ | 579 | 529 | 0.913 | 45 | 50 |
MgF | Magnesium monofluoride | 1 | Σ | 732 | 46 | 51 | ||
AlF | Aluminum monofluoride | 1 | Σ | 830 | 793 | 0.955 | 47 | 52 |
SiF | silicon monofluoride | 1 | Σ | 875 | 848 | 0.969 | 48 | 53 |
PF | phosphorus monofluoride | 1 | Σ | 845 | 838 | 0.992 | 49 | 54 |
SF | Monosulfur monofluoride | 1 | Σ | 822 | 829 | 1.008 | 50 | 55 |
HCl | Hydrogen chloride | 1 | Σ | 2929 | 2886 | 0.985 | 51 | 56 |
LiCl | lithium chloride | 1 | Σ | 656 | 634 | 0.966 | 52 | 57 |
BeCl | beryllium monochloride | 1 | Σ | 863 | 847 | 0.981 | 53 | 58 |
BCl | boron monochloride | 1 | Σ | 874 | 829 | 0.949 | 54 | 59 |
CCl | carbon monochloride | 1 | Σ | 889 | 866 | 0.974 | 55 | 60 |
ClO | Monochlorine monoxide | 1 | Σ | 812 | 843 | 1.038 | 56 | 61 |
ClF | Chlorine monofluoride | 1 | Σ | 778 | 773 | 0.995 | 57 | 62 |
NaCl | Sodium Chloride | 1 | Σ | 365 | 361 | 0.989 | 58 | 63 |
MgCl | magnesium monochloride | 1 | Σ | 466 | 59 | 64 | ||
AlCl | Aluminum monochloride | 1 | Σ | 492 | 478 | 0.971 | 60 | 65 |
SiCl | Clorosilylidyne | 1 | Σ | 528 | 531 | 1.007 | 61 | 66 |
PCl | phosphorus chloride | 1 | Σ | 528 | 547 | 1.036 | 62 | 67 |
SCl | sulfur monochloride | 1 | Σ | 549 | 577 | 1.052 | 63 | 68 |
Cl2 | Chlorine diatomic | 1 | Σg | 551 | 554 | 1.006 | 64 | 69 |
BeH2 | beryllium dihydride | 2 | Σu | 2233 | 2159 | 0.967 | 65 | 70 |
3 | Πu | 719 | 698 | 0.970 | 65 | 71 | ||
MgH2 | magnesium dihydride | 2 | Σu | 1613 | 1572 | 0.975 | 66 | 72 |
3 | Πu | 455 | 440 | 0.966 | 66 | 73 | ||
BH2 | boron dihydride | 2 | A1 | 1013 | 954 | 0.942 | 67 | 74 |
AlH2 | aluminum dihydride | 1 | A1 | 1859 | 1770 | 0.952 | 68 | 75 |
2 | A1 | 768 | 760 | 0.990 | 68 | 76 | ||
3 | B2 | 1896 | 1807 | 0.953 | 68 | 77 | ||
SiH2 | silicon dihydride | 1 | A1 | 2052 | 1996 | 0.973 | 69 | 78 |
2 | A1 | 1043 | 999 | 0.958 | 69 | 79 | ||
3 | B2 | 2046 | 1993 | 0.974 | 69 | 80 | ||
HCN | Hydrogen cyanide | 1 | Σ | 3521 | 3312 | 0.941 | 70 | 81 |
2 | Σ | 2247 | 2089 | 0.930 | 70 | 82 | ||
3 | Π | 779 | 712 | 0.914 | 70 | 83 | ||
PH2 | Phosphino radical | 1 | A1 | 2360 | 2310 | 0.979 | 71 | 84 |
2 | A1 | 1167 | 1102 | 0.944 | 71 | 85 | ||
HCP | Phosphaethyne | 1 | Σ | 3412 | 3217 | 0.943 | 72 | 86 |
2 | Σ | 1389 | 1278 | 0.920 | 72 | 87 | ||
3 | Π | 722 | 674 | 0.934 | 72 | 88 | ||
HPO | Hydrogen phosphorus oxide | 1 | A' | 2206 | 2095 | 0.950 | 73 | 89 |
2 | A' | 1276 | 1188 | 0.931 | 73 | 90 | ||
3 | A' | 1070 | 986 | 0.921 | 73 | 91 | ||
H2O | Water | 1 | A1 | 3911 | 3657 | 0.935 | 74 | 92 |
2 | A1 | 1767 | 1595 | 0.903 | 74 | 93 | ||
3 | B2 | 4026 | 3756 | 0.933 | 74 | 94 | ||
BeOH | beryllium monohydroxide | 2 | A' | 1311 | 1246 | 0.950 | 75 | 95 |
HBO | Boron hydride oxide | 1 | Σ | 2927 | 2850 | 0.974 | 76 | 96 |
2 | Σ | 1928 | 1826 | 0.947 | 76 | 97 | ||
3 | Π | 806 | 756 | 0.938 | 76 | 98 | ||
HCO | Formyl radical | 1 | A' | 2750 | 2434 | 0.885 | 77 | 99 |
2 | A' | 2049 | 1868 | 0.912 | 77 | 100 | ||
3 | A' | 1160 | 1081 | 0.932 | 77 | 101 | ||
HNO | Nitrosyl hydride | 1 | A' | 3119 | 2684 | 0.860 | 78 | 102 |
2 | A' | 1782 | 1565 | 0.878 | 78 | 103 | ||
3 | A' | 1668 | 1501 | 0.900 | 78 | 104 | ||
HO2 | Hydroperoxy radical | 1 | A' | 3823 | 3436 | 0.899 | 79 | 105 |
2 | A' | 1572 | 1392 | 0.885 | 79 | 106 | ||
3 | A' | 1250 | 1098 | 0.878 | 79 | 107 | ||
NaOH | sodium hydroxide | 1 | Σ | 4018 | 3637 | 0.905 | 80 | 108 |
2 | Σ | 610 | 540 | 0.885 | 80 | 109 | ||
3 | Π | 250 | 300 | 1.200 | 80 | 110 | ||
H2S | Hydrogen sulfide | 1 | A1 | 2670 | 2615 | 0.980 | 81 | 111 |
2 | A1 | 1271 | 1183 | 0.931 | 81 | 112 | ||
3 | B2 | 2686 | 2626 | 0.978 | 81 | 113 | ||
HBS | hydrogen boron sulfide | 1 | Σ | 2848 | 2736 | 0.960 | 82 | 114 |
2 | Σ | 1235 | 1172 | 0.949 | 82 | 115 | ||
HCF | Fluoromethylene | 1 | A' | 2905 | 2643 | 0.910 | 83 | 116 |
2 | A' | 1515 | 1403 | 0.926 | 83 | 117 | ||
3 | A' | 1286 | 1189 | 0.925 | 83 | 118 | ||
HOF | Hypofluorous acid | 1 | A' | 3912 | 3578 | 0.915 | 84 | 119 |
2 | A' | 1525 | 1362 | 0.894 | 84 | 120 | ||
3 | A' | 1049 | 893 | 0.851 | 84 | 121 | ||
HOCl | hypochlorous acid | 1 | A' | 3923 | 3609 | 0.920 | 85 | 122 |
2 | A' | 1363 | 1239 | 0.909 | 85 | 123 | ||
3 | A' | 759 | 724 | 0.955 | 85 | 124 | ||
BH3 | boron trihydride | 2 | A2" | 1156 | 1148 | 0.993 | 86 | 125 |
3 | E' | 2685 | 2602 | 0.969 | 86 | 126 | ||
4 | E' | 1201 | 1197 | 0.997 | 86 | 127 | ||
AlH3 | aluminum trihydride | 1 | A1' | 1949 | 1900 | 0.975 | 87 | 128 |
2 | A2" | 720 | 698 | 0.969 | 87 | 129 | ||
3 | E' | 1959 | 1883 | 0.961 | 87 | 130 | ||
4 | E' | 795 | 783 | 0.986 | 87 | 131 | ||
C2H2 | Acetylene | 1 | Σg | 3572 | 3374 | 0.945 | 88 | 132 |
2 | Σg | 2093 | 1974 | 0.943 | 88 | 133 | ||
3 | Σu | 3466 | 3289 | 0.949 | 88 | 134 | ||
4 | Πg | 524 | 612 | 1.167 | 88 | 135 | ||
5 | Πu | 779 | 730 | 0.937 | 88 | 136 | ||
SiH3 | Silyl radical | 1 | A1 | 2218 | 2136 | 0.963 | 89 | 137 |
2 | A1 | 779 | 728 | 0.935 | 89 | 138 | ||
3 | E | 2249 | 2185 | 0.972 | 89 | 139 | ||
4 | E | 949 | 922 | 0.972 | 89 | 140 | ||
NH3 | Ammonia | 1 | A1 | 3557 | 3337 | 0.938 | 90 | 141 |
2 | A1 | 1182 | 950 | 0.803 | 90 | 142 | ||
3 | E | 3687 | 3444 | 0.934 | 90 | 143 | ||
4 | E | 1785 | 1627 | 0.911 | 90 | 144 | ||
PH3 | Phosphine | 1 | A1 | 2402 | 2323 | 0.967 | 91 | 145 |
2 | A1 | 1069 | 992 | 0.928 | 91 | 146 | ||
3 | E | 2406 | 2328 | 0.967 | 91 | 147 | ||
4 | E | 1178 | 1118 | 0.949 | 91 | 148 | ||
H2CO | Formaldehyde | 1 | A1 | 3010 | 2782 | 0.924 | 92 | 149 |
2 | A1 | 1896 | 1746 | 0.921 | 92 | 150 | ||
3 | A1 | 1597 | 1500 | 0.939 | 92 | 151 | ||
4 | B1 | 1233 | 1167 | 0.946 | 92 | 152 | ||
5 | B2 | 3083 | 2843 | 0.922 | 92 | 153 | ||
6 | B2 | 1320 | 1249 | 0.946 | 92 | 154 | ||
H2O2 | Hydrogen peroxide | 1 | A | 3945 | 3599 | 0.912 | 93 | 155 |
2 | A | 1581 | 1402 | 0.887 | 93 | 156 | ||
3 | A | 1055 | 877 | 0.831 | 93 | 157 | ||
4 | A | 366 | 371 | 1.015 | 93 | 158 | ||
5 | B | 3944 | 3608 | 0.915 | 93 | 159 | ||
6 | B | 1421 | 1266 | 0.891 | 93 | 160 | ||
H2CS | Thioformaldehyde | 1 | A1 | 3151 | 2971 | 0.943 | 94 | 161 |
2 | A1 | 1569 | 1456 | 0.928 | 94 | 162 | ||
3 | A1 | 1150 | 1059 | 0.921 | 94 | 163 | ||
4 | B1 | 1062 | 990 | 0.933 | 94 | 164 | ||
5 | B2 | 3242 | 3025 | 0.933 | 94 | 165 | ||
6 | B2 | 1061 | 991 | 0.934 | 94 | 166 | ||
H2S2 | Disulfane | 1 | A | 2679 | 2556 | 0.954 | 95 | 167 |
2 | A | 949 | 882 | 0.929 | 95 | 168 | ||
3 | A | 521 | 515 | 0.988 | 95 | 169 | ||
4 | A | 442 | 417 | 0.944 | 95 | 170 | ||
5 | B | 2677 | 2559 | 0.956 | 95 | 171 | ||
6 | B | 948 | 878 | 0.926 | 95 | 172 | ||
CH4 | Methane | 1 | A1 | 3071 | 2917 | 0.950 | 96 | 173 |
2 | E | 1602 | 1534 | 0.958 | 96 | 174 | ||
3 | T2 | 3192 | 3019 | 0.946 | 96 | 175 | ||
4 | T2 | 1391 | 1306 | 0.939 | 96 | 176 | ||
SiH4 | Silane | 1 | A1 | 2250 | 2187 | 0.972 | 97 | 177 |
2 | E | 987 | 975 | 0.988 | 97 | 178 | ||
3 | T2 | 2254 | 2191 | 0.972 | 97 | 179 | ||
4 | T2 | 939 | 914 | 0.973 | 97 | 180 | ||
CH2NH | Methanimine | 1 | A' | 3554 | 3263 | 0.918 | 98 | 181 |
2 | A' | 3224 | 3024 | 0.938 | 98 | 182 | ||
3 | A' | 3119 | 2914 | 0.934 | 98 | 183 | ||
4 | A' | 1773 | 1638 | 0.924 | 98 | 184 | ||
5 | A' | 1544 | 1452 | 0.941 | 98 | 185 | ||
6 | A' | 1447 | 1344 | 0.929 | 98 | 186 | ||
7 | A' | 1122 | 1058 | 0.943 | 98 | 187 | ||
8 | A" | 1216 | 1127 | 0.927 | 98 | 188 | ||
9 | A" | 1125 | 1061 | 0.943 | 98 | 189 | ||
CH3F | Methyl fluoride | 1 | A1 | 3120 | 2930 | 0.939 | 99 | 190 |
2 | A1 | 1565 | 1464 | 0.935 | 99 | 191 | ||
3 | A1 | 1137 | 1049 | 0.923 | 99 | 192 | ||
4 | E | 3210 | 3006 | 0.936 | 99 | 193 | ||
5 | E | 1560 | 1467 | 0.940 | 99 | 194 | ||
6 | E | 1249 | 1182 | 0.946 | 99 | 195 | ||
SiH3F | monofluorosilane | 1 | A1 | 2314 | 2206 | 0.953 | 100 | 196 |
2 | A1 | 1055 | 990 | 0.938 | 100 | 197 | ||
3 | A1 | 896 | 872 | 0.974 | 100 | 198 | ||
4 | E | 2314 | 2196 | 0.949 | 100 | 199 | ||
6 | E | 994 | 956 | 0.962 | 100 | 200 | ||
8 | E | 765 | 728 | 0.951 | 100 | 201 | ||
CH3Cl | Methyl chloride | 1 | A1 | 3147 | 2966 | 0.943 | 101 | 202 |
2 | A1 | 1470 | 1355 | 0.922 | 101 | 203 | ||
3 | A1 | 780 | 732 | 0.939 | 101 | 204 | ||
4 | E | 3248 | 3042 | 0.936 | 101 | 205 | ||
5 | E | 1538 | 1455 | 0.946 | 101 | 206 | ||
6 | E | 1087 | 1015 | 0.934 | 101 | 207 | ||
SiH3Cl | chlorosilane | 1 | A1 | 2304 | 2201 | 0.955 | 102 | 208 |
2 | A1 | 995 | 949 | 0.954 | 102 | 209 | ||
3 | A1 | 556 | 551 | 0.990 | 102 | 210 | ||
4 | E | 2313 | 2195 | 0.949 | 102 | 211 | ||
5 | E | 985 | 954 | 0.968 | 102 | 212 | ||
6 | E | 697 | 664 | 0.953 | 102 | 213 | ||
SiH2Cl2 | dichlorosilane | 1 | A1 | 2359 | 2224 | 0.943 | 103 | 214 |
2 | A1 | 998 | 954 | 0.956 | 103 | 215 | ||
3 | A1 | 541 | 527 | 0.973 | 103 | 216 | ||
4 | A1 | 202 | 188 | 0.931 | 103 | 217 | ||
5 | A2 | 763 | 710 | 0.930 | 103 | 218 | ||
6 | B1 | 2371 | 2237 | 0.943 | 103 | 219 | ||
7 | B1 | 628 | 602 | 0.958 | 103 | 220 | ||
8 | B2 | 936 | 876 | 0.936 | 103 | 221 | ||
9 | B2 | 603 | 590 | 0.978 | 103 | 222 | ||
C2H4 | Ethylene | 1 | Ag | 3216 | 3026 | 0.941 | 104 | 223 |
2 | Ag | 1743 | 1623 | 0.931 | 104 | 224 | ||
3 | Ag | 1414 | 1342 | 0.949 | 104 | 225 | ||
4 | Au | 1081 | 1023 | 0.946 | 104 | 226 | ||
5 | B1u | 3195 | 2989 | 0.935 | 104 | 227 | ||
6 | B1u | 1516 | 1444 | 0.952 | 104 | 228 | ||
7 | B2g | 964 | 940 | 0.975 | 104 | 229 | ||
8 | B2u | 3303 | 3105 | 0.940 | 104 | 230 | ||
9 | B2u | 856 | 826 | 0.965 | 104 | 231 | ||
10 | B3g | 3277 | 3086 | 0.942 | 104 | 232 | ||
11 | B3g | 1275 | 1217 | 0.954 | 104 | 233 | ||
12 | B3u | 995 | 949 | 0.954 | 104 | 234 | ||
N2H4 | Hydrazine | 1 | A | 3699 | 3398 | 0.919 | 105 | 235 |
2 | A | 3599 | 3329 | 0.925 | 105 | 236 | ||
3 | A | 1811 | 1642 | 0.907 | 105 | 237 | ||
4 | A | 1421 | 1275 | 0.897 | 105 | 238 | ||
5 | A | 1195 | 1076 | 0.901 | 105 | 239 | ||
6 | A | 943 | 780 | 0.827 | 105 | 240 | ||
7 | A | 469 | 377 | 0.804 | 105 | 241 | ||
8 | B | 3704 | 3350 | 0.904 | 105 | 242 | ||
9 | B | 3586 | 3314 | 0.924 | 105 | 243 | ||
10 | B | 1795 | 1628 | 0.907 | 105 | 244 | ||
11 | B | 1379 | 1275 | 0.925 | 105 | 245 | ||
12 | B | 1091 | 966 | 0.886 | 105 | 246 | ||
CH3OH | Methyl alcohol | 1 | A' | 3971 | 3681 | 0.927 | 106 | 247 |
2 | A' | 3210 | 3000 | 0.935 | 106 | 248 | ||
3 | A' | 3076 | 2844 | 0.925 | 106 | 249 | ||
4 | A' | 1575 | 1477 | 0.938 | 106 | 250 | ||
5 | A' | 1552 | 1455 | 0.938 | 106 | 251 | ||
6 | A' | 1449 | 1345 | 0.928 | 106 | 252 | ||
7 | A' | 1141 | 1060 | 0.929 | 106 | 253 | ||
8 | A' | 1118 | 1033 | 0.924 | 106 | 254 | ||
9 | A" | 3131 | 2960 | 0.945 | 106 | 255 | ||
10 | A" | 1560 | 1477 | 0.947 | 106 | 256 | ||
11 | A" | 1221 | 1165 | 0.954 | 106 | 257 | ||
12 | A" | 361 | 200 | 0.553 | 106 | 258 | ||
CH3SH | Methanethiol | 1 | A' | 3216 | 3000 | 0.933 | 107 | 259 |
2 | A' | 3126 | 2931 | 0.938 | 107 | 260 | ||
3 | A' | 2700 | 2597 | 0.962 | 107 | 261 | ||
4 | A' | 1545 | 1475 | 0.955 | 107 | 262 | ||
5 | A' | 1449 | 1335 | 0.921 | 107 | 263 | ||
6 | A' | 1155 | 1074 | 0.930 | 107 | 264 | ||
7 | A' | 834 | 803 | 0.962 | 107 | 265 | ||
8 | A' | 757 | 708 | 0.935 | 107 | 266 | ||
9 | A" | 3215 | 3000 | 0.933 | 107 | 267 | ||
10 | A" | 1534 | 1430 | 0.932 | 107 | 268 | ||
11 | A" | 1032 | 976 | 0.946 | 107 | 269 | ||
CH3NH2 | methyl amine | 1 | A' | 3613 | 3361 | 0.930 | 108 | 270 |
2 | A' | 3149 | 2961 | 0.940 | 108 | 271 | ||
3 | A' | 3058 | 2820 | 0.922 | 108 | 272 | ||
4 | A' | 1781 | 1623 | 0.911 | 108 | 273 | ||
5 | A' | 1560 | 1473 | 0.944 | 108 | 274 | ||
6 | A' | 1522 | 1430 | 0.939 | 108 | 275 | ||
7 | A' | 1231 | 1130 | 0.918 | 108 | 276 | ||
8 | A' | 1113 | 1044 | 0.938 | 108 | 277 | ||
9 | A' | 927 | 780 | 0.841 | 108 | 278 | ||
10 | A" | 3693 | 3427 | 0.928 | 108 | 279 | ||
11 | A" | 3188 | 2985 | 0.936 | 108 | 280 | ||
12 | A" | 1578 | 1485 | 0.941 | 108 | 281 | ||
13 | A" | 1416 | 1335 | 0.943 | 108 | 282 | ||
14 | A" | 1011 | 108 | 283 | ||||
15 | A" | 337 | 268 | 0.796 | 108 | 284 | ||
SF6 | Sulfur Hexafluoride | 1 | A1g | 808 | 774 | 0.958 | 109 | 285 |
2 | Eg | 685 | 642 | 0.937 | 109 | 286 | ||
3 | T1u | 1032 | 948 | 0.918 | 109 | 287 | ||
4 | T1u | 641 | 616 | 0.960 | 109 | 288 | ||
5 | T2g | 543 | 525 | 0.968 | 109 | 289 | ||
6 | T2u | 364 | 347 | 0.953 | 109 | 290 | ||
C2H6 | Ethane | 1 | A1g | 3104 | 2954 | 0.952 | 110 | 291 |
2 | A1g | 1489 | 1388 | 0.932 | 110 | 292 | ||
3 | A1g | 1043 | 995 | 0.954 | 110 | 293 | ||
4 | A1u | 320 | 289 | 0.904 | 110 | 294 | ||
5 | A2u | 3099 | 2896 | 0.934 | 110 | 295 | ||
6 | A2u | 1464 | 1379 | 0.942 | 110 | 296 | ||
7 | Eg | 3162 | 2969 | 0.939 | 110 | 297 | ||
8 | Eg | 1560 | 1468 | 0.941 | 110 | 298 | ||
9 | Eg | 1267 | 1190 | 0.939 | 110 | 299 | ||
10 | Eu | 3184 | 2985 | 0.937 | 110 | 300 | ||
11 | Eu | 1563 | 1469 | 0.940 | 110 | 301 | ||
12 | Eu | 846 | 822 | 0.971 | 110 | 302 | ||
CH3SiH3 | methyl silane | 1 | A1 | 3091 | 2898 | 0.937 | 111 | 303 |
2 | A1 | 2263 | 2166 | 0.957 | 111 | 304 | ||
3 | A1 | 1375 | 1260 | 0.917 | 111 | 305 | ||
4 | A1 | 980 | 940 | 0.959 | 111 | 306 | ||
5 | A1 | 722 | 700 | 0.969 | 111 | 307 | ||
6 | A2 | 187 | 187 | 1.002 | 111 | 308 | ||
7 | E | 3172 | 2982 | 0.940 | 111 | 309 | ||
8 | E | 2258 | 2169 | 0.961 | 111 | 310 | ||
9 | E | 1522 | 1403 | 0.922 | 111 | 311 | ||
10 | E | 989 | 980 | 0.991 | 111 | 312 | ||
11 | E | 929 | 868 | 0.934 | 111 | 313 | ||
12 | E | 540 | 540 | 1.000 | 111 | 314 | ||
Si2H6 | disilane | 1 | A1g | 2252 | 2152 | 0.956 | 112 | 315 |
2 | A1g | 964 | 909 | 0.943 | 112 | 316 | ||
3 | A1g | 447 | 434 | 0.971 | 112 | 317 | ||
4 | A1u | 144 | 131 | 0.908 | 112 | 318 | ||
5 | A2u | 2240 | 2154 | 0.962 | 112 | 319 | ||
6 | A2u | 887 | 844 | 0.951 | 112 | 320 | ||
7 | Eg | 2247 | 2155 | 0.959 | 112 | 321 | ||
8 | Eg | 964 | 929 | 0.964 | 112 | 322 | ||
9 | Eg | 665 | 625 | 0.941 | 112 | 323 | ||
10 | Eu | 2255 | 2179 | 0.966 | 112 | 324 | ||
11 | Eu | 980 | 940 | 0.959 | 112 | 325 | ||
12 | Eu | 399 | 379 | 0.951 | 112 | 326 | ||
CH2CHCH3 | Propene | 1 | A' | 3306 | 3090 | 0.935 | 113 | 327 |
2 | A' | 3227 | 3013 | 0.934 | 113 | 328 | ||
3 | A' | 3214 | 2991 | 0.930 | 113 | 329 | ||
4 | A' | 3194 | 2954 | 0.925 | 113 | 330 | ||
5 | A' | 3109 | 2871 | 0.924 | 113 | 331 | ||
6 | A' | 1787 | 1650 | 0.923 | 113 | 332 | ||
7 | A' | 1561 | 1470 | 0.942 | 113 | 333 | ||
8 | A' | 1512 | 1420 | 0.939 | 113 | 334 | ||
9 | A' | 1475 | 1378 | 0.934 | 113 | 335 | ||
10 | A' | 1373 | 1297 | 0.944 | 113 | 336 | ||
11 | A' | 1240 | 1171 | 0.945 | 113 | 337 | ||
12 | A' | 984 | 963 | 0.979 | 113 | 338 | ||
13 | A' | 962 | 920 | 0.957 | 113 | 339 | ||
14 | A' | 439 | 428 | 0.975 | 113 | 340 | ||
15 | A" | 3169 | 2954 | 0.932 | 113 | 341 | ||
16 | A" | 1546 | 1443 | 0.933 | 113 | 342 | ||
17 | A" | 1117 | 1045 | 0.935 | 113 | 343 | ||
18 | A" | 1055 | 991 | 0.939 | 113 | 344 | ||
19 | A" | 962 | 912 | 0.948 | 113 | 345 | ||
20 | A" | 605 | 578 | 0.956 | 113 | 346 | ||
21 | A" | 196 | 174 | 0.889 | 113 | 347 | ||
CH3CH2NH2 | Ethylamine | 1 | A' | 3621 | 3345 | 0.924 | 114 | 348 |
2 | A' | 3184 | 2985 | 0.938 | 114 | 349 | ||
3 | A' | 3133 | 2840 | 0.906 | 114 | 350 | ||
4 | A' | 3105 | 2860 | 0.921 | 114 | 351 | ||
5 | A' | 1786 | 1622 | 0.908 | 114 | 352 | ||
6 | A' | 1574 | 1487 | 0.945 | 114 | 353 | ||
7 | A' | 1555 | 1465 | 0.942 | 114 | 354 | ||
8 | A' | 1481 | 1378 | 0.930 | 114 | 355 | ||
9 | A' | 1446 | 1397 | 0.966 | 114 | 356 | ||
10 | A' | 1211 | 1016 | 0.839 | 114 | 357 | ||
11 | A' | 1130 | 1086 | 0.961 | 114 | 358 | ||
12 | A' | 953 | 892 | 0.936 | 114 | 359 | ||
13 | A' | 922 | 773 | 0.839 | 114 | 360 | ||
14 | A' | 417 | 403 | 0.967 | 114 | 361 | ||
15 | A" | 3702 | 3412 | 0.922 | 114 | 362 | ||
16 | A" | 3190 | 2924 | 0.917 | 114 | 363 | ||
17 | A" | 3163 | 2906 | 0.919 | 114 | 364 | ||
18 | A" | 1562 | 1455 | 0.931 | 114 | 365 | ||
19 | A" | 1459 | 1238 | 0.848 | 114 | 366 | ||
20 | A" | 1332 | 1293 | 0.971 | 114 | 367 | ||
21 | A" | 1052 | 1117 | 1.062 | 114 | 368 | ||
22 | A" | 802 | 816 | 1.017 | 114 | 369 | ||
23 | A" | 315 | 259 | 0.823 | 114 | 370 | ||
24 | A" | 260 | 218 | 0.839 | 114 | 371 | ||
C4H4N2 | Pyrazine | 1 | Ag | 3317 | 3055 | 0.921 | 115 | 372 |
2 | Ag | 1740 | 1580 | 0.908 | 115 | 373 | ||
3 | Ag | 1315 | 1233 | 0.938 | 115 | 374 | ||
4 | Ag | 1096 | 1016 | 0.927 | 115 | 375 | ||
5 | Ag | 632 | 602 | 0.952 | 115 | 376 | ||
6 | Au | 1047 | 960 | 0.917 | 115 | 377 | ||
7 | Au | 389 | 350 | 0.900 | 115 | 378 | ||
8 | B1g | 997 | 927 | 0.929 | 115 | 379 | ||
9 | B1u | 3295 | 3012 | 0.914 | 115 | 380 | ||
10 | B1u | 1603 | 1483 | 0.925 | 115 | 381 | ||
11 | B1u | 1222 | 1130 | 0.925 | 115 | 382 | ||
12 | B1u | 1087 | 1018 | 0.937 | 115 | 383 | ||
13 | B2g | 1033 | 983 | 0.951 | 115 | 384 | ||
14 | B2g | 804 | 756 | 0.940 | 115 | 385 | ||
15 | B2u | 3311 | 3069 | 0.927 | 115 | 386 | ||
16 | B2u | 1513 | 1411 | 0.932 | 115 | 387 | ||
17 | B2u | 1183 | 1149 | 0.971 | 115 | 388 | ||
18 | B2u | 1134 | 1063 | 0.938 | 115 | 389 | ||
19 | B3g | 3293 | 3040 | 0.923 | 115 | 390 | ||
20 | B3g | 1694 | 1525 | 0.900 | 115 | 391 | ||
21 | B3g | 1437 | 1346 | 0.937 | 115 | 392 | ||
22 | B3g | 750 | 704 | 0.939 | 115 | 393 | ||
23 | B3u | 850 | 785 | 0.923 | 115 | 394 | ||
24 | B3u | 457 | 418 | 0.915 | 115 | 395 | ||
CH3CH2CHO | Propanal | 1 | A' | 3224 | 2981 | 0.925 | 116 | 396 |
2 | A' | 3148 | 2904 | 0.922 | 116 | 397 | ||
3 | A' | 3124 | 2895 | 0.927 | 116 | 398 | ||
4 | A' | 3032 | 2809 | 0.926 | 116 | 399 | ||
5 | A' | 1929 | 1743 | 0.904 | 116 | 400 | ||
6 | A' | 1574 | 1460 | 0.928 | 116 | 401 | ||
7 | A' | 1539 | 1416 | 0.920 | 116 | 402 | ||
8 | A' | 1503 | 1390 | 0.925 | 116 | 403 | ||
9 | A' | 1482 | 1376 | 0.929 | 116 | 404 | ||
10 | A' | 1447 | 1335 | 0.923 | 116 | 405 | ||
11 | A' | 1168 | 1093 | 0.936 | 116 | 406 | ||
12 | A' | 1048 | 993 | 0.947 | 116 | 407 | ||
13 | A' | 899 | 848 | 0.943 | 116 | 408 | ||
14 | A' | 702 | 668 | 0.951 | 116 | 409 | ||
15 | A' | 271 | 271 | 1.000 | 116 | 410 | ||
16 | A" | 3230 | 2992 | 0.926 | 116 | 411 | ||
17 | A" | 3155 | 2942 | 0.932 | 116 | 412 | ||
18 | A" | 1570 | 1451 | 0.924 | 116 | 413 | ||
19 | A" | 1347 | 1250 | 0.928 | 116 | 414 | ||
20 | A" | 1211 | 1118 | 0.923 | 116 | 415 | ||
21 | A" | 948 | 892 | 0.941 | 116 | 416 | ||
22 | A" | 707 | 660 | 0.933 | 116 | 417 | ||
23 | A" | 248 | 220 | 0.888 | 116 | 418 | ||
24 | A" | 145 | 135 | 0.929 | 116 | 419 | ||
CH3SSCH3 | Disulfide, dimethyl | 1 | A | 3248 | 2990 | 0.921 | 117 | 420 |
2 | A | 3234 | 2983 | 0.922 | 117 | 421 | ||
3 | A | 3147 | 2913 | 0.926 | 117 | 422 | ||
4 | A | 1548 | 1426 | 0.921 | 117 | 423 | ||
5 | A | 1541 | 1419 | 0.921 | 117 | 424 | ||
6 | A | 1461 | 1311 | 0.898 | 117 | 425 | ||
7 | A | 1049 | 955 | 0.910 | 117 | 426 | ||
8 | A | 1043 | 949 | 0.910 | 117 | 427 | ||
9 | A | 764 | 694 | 0.909 | 117 | 428 | ||
10 | A | 528 | 509 | 0.964 | 117 | 429 | ||
11 | A | 250 | 240 | 0.959 | 117 | 430 | ||
12 | A | 176 | 134 | 0.760 | 117 | 431 | ||
13 | A | 100 | 117 | 1.168 | 117 | 432 | ||
14 | B | 3247 | 2990 | 0.921 | 117 | 433 | ||
15 | B | 3233 | 2983 | 0.923 | 117 | 434 | ||
16 | B | 3144 | 2915 | 0.927 | 117 | 435 | ||
17 | B | 1553 | 1430 | 0.921 | 117 | 436 | ||
18 | B | 1534 | 1415 | 0.923 | 117 | 437 | ||
19 | B | 1453 | 1303 | 0.897 | 117 | 438 | ||
20 | B | 1050 | 955 | 0.910 | 117 | 439 | ||
21 | B | 1041 | 949 | 0.912 | 117 | 440 | ||
22 | B | 759 | 691 | 0.910 | 117 | 441 | ||
23 | B | 280 | 274 | 0.980 | 117 | 442 | ||
24 | B | 188 | 134 | 0.712 | 117 | 443 | ||
CH3COOCH3 | methyl acetate | 1 | A' | 3286 | 3035 | 0.924 | 118 | 444 |
2 | A' | 3283 | 3031 | 0.923 | 118 | 445 | ||
3 | A' | 3175 | 2966 | 0.934 | 118 | 446 | ||
4 | A' | 3169 | 2964 | 0.935 | 118 | 447 | ||
5 | A' | 1947 | 1771 | 0.910 | 118 | 448 | ||
6 | A' | 1587 | 1460 | 0.920 | 118 | 449 | ||
7 | A' | 1568 | 1440 | 0.918 | 118 | 450 | ||
8 | A' | 1552 | 1430 | 0.922 | 118 | 451 | ||
9 | A' | 1491 | 1375 | 0.922 | 118 | 452 | ||
10 | A' | 1376 | 1248 | 0.907 | 118 | 453 | ||
11 | A' | 1288 | 1159 | 0.900 | 118 | 454 | ||
12 | A' | 1168 | 1060 | 0.908 | 118 | 455 | ||
13 | A' | 1049 | 980 | 0.934 | 118 | 456 | ||
14 | A' | 926 | 844 | 0.912 | 118 | 457 | ||
15 | A' | 682 | 639 | 0.936 | 118 | 458 | ||
16 | A' | 445 | 429 | 0.964 | 118 | 459 | ||
17 | A' | 303 | 303 | 1.001 | 118 | 460 | ||
18 | A" | 3257 | 3005 | 0.923 | 118 | 461 | ||
19 | A" | 3242 | 2994 | 0.924 | 118 | 462 | ||
20 | A" | 1573 | 1460 | 0.928 | 118 | 463 | ||
21 | A" | 1554 | 1430 | 0.920 | 118 | 464 | ||
22 | A" | 1252 | 1187 | 0.948 | 118 | 465 | ||
23 | A" | 1131 | 1036 | 0.916 | 118 | 466 | ||
24 | A" | 643 | 607 | 0.944 | 118 | 467 | ||
25 | A" | 189 | 187 | 0.987 | 118 | 468 | ||
26 | A" | 165 | 136 | 0.823 | 118 | 469 | ||
27 | A" | 73 | 110 | 1.515 | 118 | 470 | ||
C5H8 | 1,4-Pentadiene | 1 | A | 3328 | 3080 | 0.925 | 119 | 471 |
2 | A | 3253 | 3012 | 0.926 | 119 | 472 | ||
3 | A | 3237 | 3012 | 0.931 | 119 | 473 | ||
4 | A | 3134 | 2900 | 0.925 | 119 | 474 | ||
5 | A | 1803 | 1644 | 0.912 | 119 | 475 | ||
6 | A | 1564 | 1433 | 0.916 | 119 | 476 | ||
7 | A | 1517 | 1413 | 0.932 | 119 | 477 | ||
8 | A | 1379 | 1295 | 0.939 | 119 | 478 | ||
9 | A | 1329 | 1263 | 0.950 | 119 | 479 | ||
10 | A | 1138 | 1120 | 0.984 | 119 | 480 | ||
11 | A | 1073 | 995 | 0.927 | 119 | 481 | ||
12 | A | 989 | 918 | 0.928 | 119 | 482 | ||
13 | A | 959 | 876 | 0.914 | 119 | 483 | ||
14 | A | 711 | 562 | 0.790 | 119 | 484 | ||
15 | A | 389 | 421 | 1.083 | 119 | 485 | ||
16 | A | 314 | 137 | 0.436 | 119 | 486 | ||
17 | A | 92 | 102 | 1.111 | 119 | 487 | ||
C4H9N | Pyrrolidine | 1 | A' | 3695 | 3356 | 0.908 | 120 | 488 |
2 | A' | 3229 | 2975 | 0.921 | 120 | 489 | ||
3 | A' | 3196 | 2927 | 0.916 | 120 | 490 | ||
4 | A' | 3177 | 2889 | 0.909 | 120 | 491 | ||
5 | A' | 3063 | 2824 | 0.922 | 120 | 492 | ||
6 | A' | 1618 | 1484 | 0.917 | 120 | 493 | ||
7 | A' | 1591 | 1447 | 0.909 | 120 | 494 | ||
8 | A' | 1483 | 1292 | 0.871 | 120 | 495 | ||
9 | A' | 1401 | 1273 | 0.909 | 120 | 496 | ||
10 | A' | 1326 | 1228 | 0.926 | 120 | 497 | ||
11 | A' | 1301 | 1181 | 0.907 | 120 | 498 | ||
12 | A' | 1130 | 974 | 0.862 | 120 | 499 | ||
13 | A' | 1058 | 920 | 0.870 | 120 | 500 | ||
14 | A' | 1002 | 901 | 0.899 | 120 | 501 | ||
15 | A' | 957 | 871 | 0.910 | 120 | 502 | ||
16 | A' | 940 | 832 | 0.885 | 120 | 503 | ||
17 | A' | 811 | 789 | 0.973 | 120 | 504 | ||
18 | A' | 610 | 579 | 0.949 | 120 | 505 | ||
19 | A' | 312 | 299 | 0.959 | 120 | 506 | ||
20 | A" | 3208 | 2967 | 0.925 | 120 | 507 | ||
21 | A" | 3190 | 2916 | 0.914 | 120 | 508 | ||
22 | A" | 3165 | 2879 | 0.910 | 120 | 509 | ||
23 | A" | 3058 | 2818 | 0.921 | 120 | 510 | ||
24 | A" | 1600 | 1459 | 0.912 | 120 | 511 | ||
25 | A" | 1569 | 1412 | 0.900 | 120 | 512 | ||
26 | A" | 1532 | 1341 | 0.876 | 120 | 513 | ||
27 | A" | 1407 | 1268 | 0.901 | 120 | 514 | ||
28 | A" | 1382 | 1211 | 0.876 | 120 | 515 | ||
29 | A" | 1321 | 1203 | 0.911 | 120 | 516 | ||
30 | A" | 1274 | 1171 | 0.919 | 120 | 517 | ||
31 | A" | 1203 | 1099 | 0.913 | 120 | 518 | ||
32 | A" | 1168 | 1023 | 0.876 | 120 | 519 | ||
33 | A" | 986 | 883 | 0.896 | 120 | 520 | ||
34 | A" | 915 | 848 | 0.927 | 120 | 521 | ||
35 | A" | 659 | 600 | 0.911 | 120 | 522 | ||
36 | A" | 60 | 65 | 1.083 | 120 | 523 |
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300 | ![]() |
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250 | ![]() |
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200 | ![]() |
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150 | ![]() |
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100 | ![]() |
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50 | ![]() |
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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 |