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 | ||
0.958 ± 0.020 | 70 | 347 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
LiH | Lithium Hydride | 1 | Σ | 1412 | 1360 | 0.963 | 1 | 1 |
Li2 | Lithium diatomic | 1 | Σg | 345 | 346 | 1.004 | 2 | 2 |
NaH | sodium hydride | 1 | Σ | 1072 | 1133 | 1.057 | 3 | 3 |
Na2 | Sodium diatomic | 1 | Σg | 176 | 158 | 0.896 | 4 | 4 |
BeH | beryllium monohydride | 1 | Σ | 2062 | 1987 | 0.964 | 5 | 5 |
C2 | Carbon diatomic | 1 | Σg | 1871 | 1827 | 0.977 | 6 | 6 |
CN | Cyano radical | 1 | Σ | 2135 | 2042 | 0.957 | 7 | 7 |
N2 | Nitrogen diatomic | 1 | Σg | 2366 | 2330 | 0.985 | 8 | 8 |
1 | Σg | 1750 | 1733 | 0.990 | 8 | 9 | ||
P2 | Phosphorus diatomic | 1 | Σg | 777 | 775 | 0.998 | 9 | 10 |
BeO | beryllium oxide | 1 | Σ | 1471 | 1435 | 0.975 | 10 | 11 |
CO | Carbon monoxide | 1 | Σ | 2171 | 2143 | 0.987 | 11 | 12 |
1 | Σ | 1797 | 11 | 13 | ||||
MgO | magnesium oxide | 1 | Σ | 798 | 775 | 0.971 | 12 | 14 |
SiO | Silicon monoxide | 1 | Σ | 1228 | 1230 | 1.001 | 13 | 15 |
HS | Mercapto radical | 1 | Σ | 2696 | 2599 | 0.964 | 14 | 16 |
SO | Sulfur monoxide | 1 | Σ | 1146 | 1138 | 0.993 | 15 | 17 |
1 | Σ | 1085 | 1054 | 0.972 | 15 | 18 | ||
SiS | silicon monosulfide | 1 | Σ | 746 | 744 | 0.998 | 16 | 19 |
HF | Hydrogen fluoride | 1 | Σ | 4197 | 3961 | 0.944 | 17 | 20 |
F2 | Fluorine diatomic | 1 | Σg | 921 | 894 | 0.970 | 18 | 21 |
AlF | Aluminum monofluoride | 1 | Σ | 793 | 793 | 0.999 | 19 | 22 |
SF | Monosulfur monofluoride | 1 | Σ | 840 | 829 | 0.986 | 20 | 23 |
HCl | Hydrogen chloride | 1 | Σ | 3001 | 2886 | 0.962 | 21 | 24 |
BeCl | beryllium monochloride | 1 | Σ | 855 | 847 | 0.990 | 22 | 25 |
ClO | Monochlorine monoxide | 1 | Σ | 837 | 843 | 1.006 | 23 | 26 |
ClF | Chlorine monofluoride | 1 | Σ | 777 | 773 | 0.995 | 24 | 27 |
NaCl | Sodium Chloride | 1 | Σ | 358 | 361 | 1.008 | 25 | 28 |
AlCl | Aluminum monochloride | 1 | Σ | 488 | 478 | 0.979 | 26 | 29 |
SCl | sulfur monochloride | 1 | Σ | 573 | 577 | 1.007 | 27 | 30 |
Cl2 | Chlorine diatomic | 1 | Σg | 551 | 554 | 1.006 | 28 | 31 |
BeH2 | beryllium dihydride | 2 | Σu | 2238 | 2159 | 0.965 | 29 | 32 |
3 | Πu | 718 | 698 | 0.973 | 29 | 33 | ||
MgH2 | magnesium dihydride | 2 | Σu | 1711 | 1572 | 0.919 | 30 | 34 |
3 | Πu | 529 | 440 | 0.832 | 30 | 35 | ||
SiH2 | silicon dihydride | 1 | A1 | 2073 | 1996 | 0.963 | 31 | 36 |
2 | A1 | 1023 | 999 | 0.976 | 31 | 37 | ||
3 | B2 | 2075 | 1993 | 0.961 | 31 | 38 | ||
HCN | Hydrogen cyanide | 1 | Σ | 3459 | 3312 | 0.957 | 32 | 39 |
2 | Σ | 2129 | 2089 | 0.981 | 32 | 40 | ||
3 | Π | 727 | 712 | 0.980 | 32 | 41 | ||
H2O | Water | 1 | A1 | 3857 | 3657 | 0.948 | 33 | 42 |
2 | A1 | 1668 | 1595 | 0.956 | 33 | 43 | ||
3 | B2 | 3962 | 3756 | 0.948 | 33 | 44 | ||
HNO | Nitrosyl hydride | 1 | A' | 2955 | 2684 | 0.908 | 34 | 45 |
2 | A' | 1609 | 1565 | 0.973 | 34 | 46 | ||
3 | A' | 1552 | 1501 | 0.967 | 34 | 47 | ||
CO2 | Carbon dioxide | 1 | Σg | 1358 | 1333 | 0.982 | 35 | 48 |
2 | Σu | 2413 | 2349 | 0.973 | 35 | 49 | ||
3 | Πu | 666 | 667 | 1.002 | 35 | 50 | ||
N2O | Nitrous oxide | 1 | Σ | 2590 | 2224 | 0.859 | 36 | 51 |
2 | Σ | 1381 | 1285 | 0.930 | 36 | 52 | ||
3 | Π | 537 | 589 | 1.096 | 36 | 53 | ||
H2S | Hydrogen sulfide | 1 | A1 | 2723 | 2615 | 0.960 | 37 | 54 |
2 | A1 | 1212 | 1183 | 0.976 | 37 | 55 | ||
3 | B2 | 2737 | 2626 | 0.959 | 37 | 56 | ||
SO2 | Sulfur dioxide | 1 | A1 | 1155 | 1151 | 0.997 | 38 | 57 |
2 | A1 | 517 | 518 | 1.002 | 38 | 58 | ||
3 | B2 | 1361 | 1362 | 1.001 | 38 | 59 | ||
FNO | Nitrosyl fluoride | 1 | A' | 1868 | 1844 | 0.987 | 39 | 60 |
2 | A' | 806 | 766 | 0.951 | 39 | 61 | ||
3 | A' | 551 | 520 | 0.944 | 39 | 62 | ||
ClCN | chlorocyanogen | 1 | Σ | 2263 | 2216 | 0.979 | 40 | 63 |
2 | Σ | 744 | 744 | 1.000 | 40 | 64 | ||
3 | Π | 395 | 378 | 0.957 | 40 | 65 | ||
BH3 | boron trihydride | 2 | A2" | 1155 | 1148 | 0.993 | 41 | 66 |
3 | E' | 2721 | 2602 | 0.956 | 41 | 67 | ||
4 | E' | 1219 | 1197 | 0.982 | 41 | 68 | ||
AlH3 | aluminum trihydride | 1 | A1' | 1934 | 1900 | 0.982 | 42 | 69 |
2 | A2" | 720 | 698 | 0.969 | 42 | 70 | ||
3 | E' | 1939 | 1883 | 0.971 | 42 | 71 | ||
4 | E' | 791 | 783 | 0.990 | 42 | 72 | ||
C2H2 | Acetylene | 1 | Σg | 3534 | 3374 | 0.955 | 43 | 73 |
2 | Σg | 2016 | 1974 | 0.979 | 43 | 74 | ||
3 | Σu | 3410 | 3289 | 0.965 | 43 | 75 | ||
4 | Πg | 589 | 612 | 1.038 | 43 | 76 | ||
5 | Πu | 754 | 730 | 0.969 | 43 | 77 | ||
NH3 | Ammonia | 1 | A1 | 3499 | 3337 | 0.954 | 44 | 78 |
2 | A1 | 1101 | 950 | 0.863 | 44 | 79 | ||
3 | E | 3620 | 3444 | 0.951 | 44 | 80 | ||
4 | E | 1694 | 1627 | 0.961 | 44 | 81 | ||
PH3 | Phosphine | 1 | A1 | 2418 | 2323 | 0.961 | 45 | 82 |
2 | A1 | 1021 | 992 | 0.972 | 45 | 83 | ||
3 | E | 2429 | 2328 | 0.958 | 45 | 84 | ||
4 | E | 1146 | 1118 | 0.976 | 45 | 85 | ||
P4 | Phosphorus tetramer | 1 | A1 | 621 | 601 | 0.967 | 46 | 86 |
2 | E | 374 | 361 | 0.965 | 46 | 87 | ||
3 | T2 | 470 | 467 | 0.993 | 46 | 88 | ||
H2CO | Formaldehyde | 1 | A1 | 2954 | 2782 | 0.942 | 47 | 89 |
2 | A1 | 1792 | 1746 | 0.974 | 47 | 90 | ||
3 | A1 | 1556 | 1500 | 0.964 | 47 | 91 | ||
4 | B1 | 1207 | 1167 | 0.967 | 47 | 92 | ||
5 | B2 | 3000 | 2843 | 0.948 | 47 | 93 | ||
6 | B2 | 1286 | 1249 | 0.972 | 47 | 94 | ||
H2O2 | Hydrogen peroxide | 1 | A | 3826 | 3599 | 0.941 | 48 | 95 |
2 | A | 1442 | 1402 | 0.972 | 48 | 96 | ||
3 | A | 917 | 877 | 0.957 | 48 | 97 | ||
4 | A | 366 | 371 | 1.015 | 48 | 98 | ||
5 | B | 3825 | 3608 | 0.943 | 48 | 99 | ||
6 | B | 1331 | 1266 | 0.951 | 48 | 100 | ||
H2CS | Thioformaldehyde | 1 | A1 | 3112 | 2971 | 0.955 | 49 | 101 |
2 | A1 | 1510 | 1456 | 0.964 | 49 | 102 | ||
3 | A1 | 1073 | 1059 | 0.987 | 49 | 103 | ||
4 | B1 | 1021 | 990 | 0.970 | 49 | 104 | ||
5 | B2 | 3180 | 3025 | 0.951 | 49 | 105 | ||
6 | B2 | 1012 | 991 | 0.979 | 49 | 106 | ||
H2S2 | Disulfane | 1 | A | 2675 | 2556 | 0.955 | 50 | 107 |
2 | A | 899 | 882 | 0.981 | 50 | 108 | ||
3 | A | 523 | 515 | 0.983 | 50 | 109 | ||
4 | A | 432 | 417 | 0.965 | 50 | 110 | ||
5 | B | 2677 | 2559 | 0.956 | 50 | 111 | ||
6 | B | 898 | 878 | 0.978 | 50 | 112 | ||
BF3 | Borane, trifluoro- | 1 | A1' | 904 | 888 | 0.982 | 51 | 113 |
2 | A2" | 706 | 691 | 0.979 | 51 | 114 | ||
3 | E' | 1500 | 1449 | 0.966 | 51 | 115 | ||
4 | E' | 486 | 480 | 0.988 | 51 | 116 | ||
AlF3 | Aluminum trifluoride | 1 | A1' | 693 | 690 | 0.995 | 52 | 117 |
2 | A2" | 302 | 297 | 0.983 | 52 | 118 | ||
3 | E' | 963 | 935 | 0.971 | 52 | 119 | ||
4 | E' | 239 | 263 | 1.101 | 52 | 120 | ||
BCl3 | Borane, trichloro- | 1 | A1' | 482 | 471 | 0.978 | 53 | 121 |
2 | A2" | 467 | 460 | 0.985 | 53 | 122 | ||
3 | E' | 984 | 956 | 0.971 | 53 | 123 | ||
4 | E' | 259 | 243 | 0.937 | 53 | 124 | ||
CH4 | Methane | 1 | A1 | 3055 | 2917 | 0.955 | 54 | 125 |
2 | E | 1585 | 1534 | 0.968 | 54 | 126 | ||
3 | T2 | 3159 | 3019 | 0.956 | 54 | 127 | ||
4 | T2 | 1353 | 1306 | 0.965 | 54 | 128 | ||
HCOOH | Formic acid | 1 | A' | 3782 | 3570 | 0.944 | 55 | 129 |
2 | A' | 3106 | 2943 | 0.948 | 55 | 130 | ||
3 | A' | 1837 | 1770 | 0.964 | 55 | 131 | ||
4 | A' | 1429 | 1387 | 0.971 | 55 | 132 | ||
5 | A' | 1331 | 1229 | 0.924 | 55 | 133 | ||
6 | A' | 1144 | 1105 | 0.966 | 55 | 134 | ||
7 | A' | 634 | 625 | 0.986 | 55 | 135 | ||
8 | A" | 1078 | 1033 | 0.958 | 55 | 136 | ||
9 | A" | 682 | 638 | 0.935 | 55 | 137 | ||
C2H4 | Ethylene | 1 | Ag | 3181 | 3026 | 0.951 | 56 | 138 |
2 | Ag | 1684 | 1623 | 0.964 | 56 | 139 | ||
3 | Ag | 1378 | 1342 | 0.974 | 56 | 140 | ||
4 | Au | 1051 | 1023 | 0.973 | 56 | 141 | ||
5 | B1u | 3159 | 2989 | 0.946 | 56 | 142 | ||
6 | B1u | 1487 | 1444 | 0.971 | 56 | 143 | ||
7 | B2g | 954 | 940 | 0.985 | 56 | 144 | ||
8 | B2u | 3250 | 3105 | 0.955 | 56 | 145 | ||
9 | B2u | 827 | 826 | 0.999 | 56 | 146 | ||
10 | B3g | 3216 | 3086 | 0.960 | 56 | 147 | ||
11 | B3g | 1244 | 1217 | 0.978 | 56 | 148 | ||
12 | B3u | 980 | 949 | 0.969 | 56 | 149 | ||
CH3OH | Methyl alcohol | 1 | A' | 3884 | 3681 | 0.948 | 57 | 150 |
2 | A' | 3132 | 3000 | 0.958 | 57 | 151 | ||
3 | A' | 3028 | 2844 | 0.939 | 57 | 152 | ||
4 | A' | 1536 | 1477 | 0.961 | 57 | 153 | ||
5 | A' | 1499 | 1455 | 0.971 | 57 | 154 | ||
6 | A' | 1396 | 1345 | 0.964 | 57 | 155 | ||
7 | A' | 1103 | 1060 | 0.961 | 57 | 156 | ||
8 | A' | 1070 | 1033 | 0.966 | 57 | 157 | ||
9 | A" | 3067 | 2960 | 0.965 | 57 | 158 | ||
10 | A" | 1521 | 1477 | 0.971 | 57 | 159 | ||
11 | A" | 1188 | 1165 | 0.981 | 57 | 160 | ||
12 | A" | 307 | 200 | 0.652 | 57 | 161 | ||
CHONH2 | formamide | 1 | A' | 3771 | 3564 | 0.945 | 58 | 162 |
2 | A' | 3635 | 3439 | 0.946 | 58 | 163 | ||
3 | A' | 3000 | 2854 | 0.951 | 58 | 164 | ||
4 | A' | 1820 | 1754 | 0.964 | 58 | 165 | ||
5 | A' | 1637 | 1577 | 0.964 | 58 | 166 | ||
6 | A' | 1442 | 1390 | 0.964 | 58 | 167 | ||
7 | A' | 1287 | 1258 | 0.978 | 58 | 168 | ||
8 | A' | 1057 | 1046 | 0.989 | 58 | 169 | ||
9 | A' | 566 | 581 | 1.026 | 58 | 170 | ||
10 | A" | 1069 | 1021 | 0.955 | 58 | 171 | ||
11 | A" | 641 | 603 | 0.940 | 58 | 172 | ||
12 | A" | 67 | 289 | 4.294 | 58 | 173 | ||
B2Cl4 | Diboron tetrachloride | 1 | A1 | 1176 | 1122 | 0.954 | 59 | 174 |
2 | A1 | 412 | 401 | 0.973 | 59 | 175 | ||
3 | A1 | 175 | 176 | 1.007 | 59 | 176 | ||
5 | B2 | 747 | 728 | 0.974 | 59 | 177 | ||
6 | B2 | 294 | 289 | 0.981 | 59 | 178 | ||
7 | E | 950 | 917 | 0.966 | 59 | 179 | ||
8 | E | 506 | 512 | 1.012 | 59 | 180 | ||
9 | E | 97 | 104 | 1.074 | 59 | 181 | ||
CH2CCH2 | allene | 1 | A1 | 1091 | 3015 | 2.764 | 60 | 182 |
8 | E | 1502 | 3086 | 2.055 | 60 | 183 | ||
9 | E | 1025 | 999 | 0.975 | 60 | 184 | ||
10 | E | 877 | 841 | 0.958 | 60 | 185 | ||
11 | E | 348 | 355 | 1.021 | 60 | 186 | ||
CH2N4 | 1H-Tetrazole | 1 | A' | 3702 | 3447 | 0.931 | 61 | 187 |
2 | A' | 3318 | 3102 | 0.935 | 61 | 188 | ||
3 | A' | 1519 | 1441 | 0.949 | 61 | 189 | ||
4 | A' | 1481 | 1384 | 0.934 | 61 | 190 | ||
5 | A' | 1290 | 1259 | 0.976 | 61 | 191 | ||
6 | A' | 1276 | 1159 | 0.908 | 61 | 192 | ||
7 | A' | 1159 | 1084 | 0.935 | 61 | 193 | ||
8 | A' | 1070 | 1015 | 0.949 | 61 | 194 | ||
9 | A' | 1055 | 1002 | 0.950 | 61 | 195 | ||
10 | A' | 1011 | 969 | 0.959 | 61 | 196 | ||
11 | A' | 965 | 925 | 0.959 | 61 | 197 | ||
12 | A" | 899 | 906 | 1.008 | 61 | 198 | ||
13 | A" | 740 | 663 | 0.896 | 61 | 199 | ||
14 | A" | 694 | 658 | 0.948 | 61 | 200 | ||
15 | A" | 594 | 578 | 0.973 | 61 | 201 | ||
C2H6 | Ethane | 1 | A1g | 3061 | 2954 | 0.965 | 62 | 202 |
2 | A1g | 1439 | 1388 | 0.965 | 62 | 203 | ||
3 | A1g | 1023 | 995 | 0.973 | 62 | 204 | ||
4 | A1u | 337 | 289 | 0.859 | 62 | 205 | ||
5 | A2u | 3060 | 2896 | 0.947 | 62 | 206 | ||
6 | A2u | 1415 | 1379 | 0.975 | 62 | 207 | ||
7 | Eg | 3101 | 2969 | 0.957 | 62 | 208 | ||
8 | Eg | 1525 | 1468 | 0.962 | 62 | 209 | ||
9 | Eg | 1235 | 1190 | 0.964 | 62 | 210 | ||
10 | Eu | 3124 | 2985 | 0.955 | 62 | 211 | ||
11 | Eu | 1526 | 1469 | 0.963 | 62 | 212 | ||
12 | Eu | 828 | 822 | 0.993 | 62 | 213 | ||
C3H5 | Allyl radical | 1 | A1 | 3260 | 3114 | 0.955 | 63 | 214 |
2 | A1 | 3187 | 3048 | 0.956 | 63 | 215 | ||
4 | A1 | 1546 | 1488 | 0.962 | 63 | 216 | ||
5 | A1 | 1283 | 1245 | 0.971 | 63 | 217 | ||
6 | A1 | 1048 | 1066 | 1.017 | 63 | 218 | ||
7 | A1 | 432 | 427 | 0.988 | 63 | 219 | ||
9 | A2 | 563 | 549 | 0.975 | 63 | 220 | ||
10 | B1 | 1025 | 968 | 0.944 | 63 | 221 | ||
11 | B1 | 830 | 802 | 0.966 | 63 | 222 | ||
12 | B1 | 546 | 518 | 0.948 | 63 | 223 | ||
13 | B2 | 3254 | 3105 | 0.954 | 63 | 224 | ||
14 | B2 | 3174 | 3016 | 0.950 | 63 | 225 | ||
15 | B2 | 1534 | 1463 | 0.954 | 63 | 226 | ||
16 | B2 | 1435 | 1389 | 0.968 | 63 | 227 | ||
17 | B2 | 1197 | 1182 | 0.987 | 63 | 228 | ||
C3H3NO | Oxazole | 1 | A' | 3329 | 3170 | 0.952 | 64 | 229 |
2 | A' | 3305 | 3144 | 0.951 | 64 | 230 | ||
3 | A' | 3292 | 3141 | 0.954 | 64 | 231 | ||
4 | A' | 1591 | 1537 | 0.966 | 64 | 232 | ||
5 | A' | 1555 | 1504 | 0.967 | 64 | 233 | ||
6 | A' | 1371 | 1324 | 0.966 | 64 | 234 | ||
7 | A' | 1295 | 1252 | 0.967 | 64 | 235 | ||
8 | A' | 1188 | 1139 | 0.959 | 64 | 236 | ||
9 | A' | 1124 | 1086 | 0.966 | 64 | 237 | ||
10 | A' | 1117 | 1078 | 0.965 | 64 | 238 | ||
11 | A' | 1084 | 1046 | 0.965 | 64 | 239 | ||
12 | A' | 927 | 899 | 0.970 | 64 | 240 | ||
13 | A' | 916 | 854 | 0.933 | 64 | 241 | ||
14 | A" | 894 | 907 | 1.014 | 64 | 242 | ||
15 | A" | 872 | 830 | 0.951 | 64 | 243 | ||
16 | A" | 781 | 750 | 0.960 | 64 | 244 | ||
17 | A" | 663 | 647 | 0.976 | 64 | 245 | ||
18 | A" | 625 | 607 | 0.970 | 64 | 246 | ||
C3H6 | Cyclopropane | 1 | A1' | 3178 | 3038 | 0.956 | 65 | 247 |
2 | A1' | 1539 | 1479 | 0.961 | 65 | 248 | ||
3 | A1' | 1228 | 1188 | 0.968 | 65 | 249 | ||
4 | A1" | 1168 | 1126 | 0.964 | 65 | 250 | ||
5 | A2' | 1095 | 1070 | 0.977 | 65 | 251 | ||
6 | A2" | 3252 | 3103 | 0.954 | 65 | 252 | ||
7 | A2" | 863 | 854 | 0.989 | 65 | 253 | ||
8 | E' | 3167 | 3025 | 0.955 | 65 | 254 | ||
9 | E' | 1488 | 1438 | 0.967 | 65 | 255 | ||
10 | E' | 1066 | 1029 | 0.965 | 65 | 256 | ||
11 | E' | 902 | 866 | 0.960 | 65 | 257 | ||
12 | E" | 3232 | 3082 | 0.954 | 65 | 258 | ||
13 | E" | 1223 | 1188 | 0.972 | 65 | 259 | ||
14 | E" | 745 | 739 | 0.992 | 65 | 260 | ||
CH2CHCH3 | Propene | 1 | A' | 3235 | 3090 | 0.955 | 66 | 261 |
2 | A' | 3172 | 3013 | 0.950 | 66 | 262 | ||
3 | A' | 3158 | 2991 | 0.947 | 66 | 263 | ||
4 | A' | 3116 | 2954 | 0.948 | 66 | 264 | ||
5 | A' | 3047 | 2871 | 0.942 | 66 | 265 | ||
6 | A' | 1711 | 1650 | 0.964 | 66 | 266 | ||
7 | A' | 1513 | 1470 | 0.971 | 66 | 267 | ||
8 | A' | 1465 | 1420 | 0.969 | 66 | 268 | ||
9 | A' | 1416 | 1378 | 0.973 | 66 | 269 | ||
10 | A' | 1330 | 1297 | 0.975 | 66 | 270 | ||
11 | A' | 1200 | 1171 | 0.976 | 66 | 271 | ||
12 | A' | 949 | 963 | 1.015 | 66 | 272 | ||
13 | A' | 938 | 920 | 0.981 | 66 | 273 | ||
14 | A' | 421 | 428 | 1.017 | 66 | 274 | ||
15 | A" | 3094 | 2954 | 0.955 | 66 | 275 | ||
16 | A" | 1500 | 1443 | 0.962 | 66 | 276 | ||
17 | A" | 1079 | 1045 | 0.968 | 66 | 277 | ||
18 | A" | 1027 | 991 | 0.965 | 66 | 278 | ||
19 | A" | 946 | 912 | 0.964 | 66 | 279 | ||
20 | A" | 595 | 578 | 0.972 | 66 | 280 | ||
21 | A" | 209 | 174 | 0.833 | 66 | 281 | ||
CHCCH2CH3 | 1-Butyne | 1 | A' | 3481 | 3332 | 0.957 | 67 | 282 |
2 | A' | 3127 | 2988 | 0.956 | 67 | 283 | ||
3 | A' | 3066 | 67 | 284 | ||||
4 | A' | 3060 | 67 | 285 | ||||
5 | A' | 2188 | 2116 | 0.967 | 67 | 286 | ||
6 | A' | 1524 | 1470 | 0.965 | 67 | 287 | ||
7 | A' | 1497 | 1446 | 0.966 | 67 | 288 | ||
8 | A' | 1423 | 1385 | 0.974 | 67 | 289 | ||
9 | A' | 1366 | 1322 | 0.968 | 67 | 290 | ||
10 | A' | 1101 | 1070 | 0.972 | 67 | 291 | ||
11 | A' | 1042 | 1008 | 0.967 | 67 | 292 | ||
12 | A' | 855 | 840 | 0.983 | 67 | 293 | ||
13 | A' | 647 | 634 | 0.980 | 67 | 294 | ||
14 | A' | 513 | 509 | 0.992 | 67 | 295 | ||
15 | A' | 195 | 197 | 1.009 | 67 | 296 | ||
16 | A" | 3132 | 2988 | 0.954 | 67 | 297 | ||
17 | A" | 3081 | 2939 | 0.954 | 67 | 298 | ||
18 | A" | 1517 | 1462 | 0.964 | 67 | 299 | ||
19 | A" | 1305 | 1261 | 0.966 | 67 | 300 | ||
20 | A" | 1118 | 1090 | 0.975 | 67 | 301 | ||
21 | A" | 789 | 782 | 0.991 | 67 | 302 | ||
22 | A" | 649 | 630 | 0.970 | 67 | 303 | ||
23 | A" | 359 | 344 | 0.958 | 67 | 304 | ||
24 | A" | 231 | 213 | 0.923 | 67 | 305 | ||
C6H6 | Benzene | 1 | A1g | 3228 | 3062 | 0.949 | 68 | 306 |
2 | A1g | 1014 | 992 | 0.978 | 68 | 307 | ||
3 | A2g | 1379 | 1326 | 0.962 | 68 | 308 | ||
4 | A2u | 700 | 673 | 0.961 | 68 | 309 | ||
5 | B1u | 3169 | 3068 | 0.968 | 68 | 310 | ||
6 | B1u | 1016 | 1010 | 0.994 | 68 | 311 | ||
7 | B2g | 996 | 995 | 0.999 | 68 | 312 | ||
8 | B2g | 710 | 703 | 0.990 | 68 | 313 | ||
9 | B2u | 1345 | 1310 | 0.974 | 68 | 314 | ||
10 | B2u | 1181 | 1150 | 0.973 | 68 | 315 | ||
11 | E1g | 876 | 849 | 0.969 | 68 | 316 | ||
12 | E1u | 3211 | 3063 | 0.954 | 68 | 317 | ||
13 | E1u | 1518 | 1486 | 0.979 | 68 | 318 | ||
14 | E1u | 1064 | 1038 | 0.975 | 68 | 319 | ||
15 | E2g | 3188 | 3047 | 0.956 | 68 | 320 | ||
16 | E2g | 1649 | 1596 | 0.968 | 68 | 321 | ||
17 | E2g | 1208 | 1178 | 0.975 | 68 | 322 | ||
18 | E2g | 611 | 606 | 0.992 | 68 | 323 | ||
19 | E2u | 984 | 975 | 0.991 | 68 | 324 | ||
20 | E2u | 411 | 410 | 0.998 | 68 | 325 |
250 | |||||||||||||||||||||||||||||||||||||||||||
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50 | |||||||||||||||||||||||||||||||||||||||||||
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 |