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 | ||
0.934 ± 0.075 | 83 | 571 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
H2 | Hydrogen diatomic | 1 | Σg | 4500 | 4161 | 0.925 | 1 | 1 |
BeH | beryllium monohydride | 1 | Σ | 2125 | 1987 | 0.935 | 2 | 2 |
MgH | magnesium monohydride | 1 | Σ | 1491 | 1432 | 0.960 | 3 | 3 |
BH | Boron monohydride | 1 | Σ | 2434 | 2269 | 0.932 | 4 | 4 |
SiH | Silylidyne | 1 | Σ | 2074 | 1971 | 0.950 | 5 | 5 |
CN | Cyano radical | 1 | Σ | 2688 | 2042 | 0.760 | 6 | 6 |
N2 | Nitrogen diatomic | 1 | Σg | 2553 | 2330 | 0.913 | 7 | 7 |
PH | phosphorus monohydride | 1 | Σ | 2394 | 2276 | 0.951 | 8 | 8 |
P2 | Phosphorus diatomic | 1 | Σg | 830 | 775 | 0.934 | 9 | 9 |
OH | Hydroxyl radical | 1 | Σ | 3808 | 3570 | 0.937 | 10 | 10 |
LiO | lithium oxide | 1 | Σ | 790 | 799 | 1.011 | 11 | 11 |
BO | boron monoxide | 1 | Σ | 2017 | 1862 | 0.923 | 12 | 12 |
CO | Carbon monoxide | 1 | Σ | 2327 | 2143 | 0.921 | 13 | 13 |
NaO | sodium monoxide | 1 | Σ | 481 | 14 | 14 | ||
HS | Mercapto radical | 1 | Σ | 2741 | 2599 | 0.948 | 15 | 15 |
SO | Sulfur monoxide | 1 | Σ | 1186 | 1138 | 0.960 | 16 | 16 |
S2 | Sulfur diatomic | 1 | Σg | 718 | 720 | 1.003 | 17 | 17 |
HF | Hydrogen fluoride | 1 | Σ | 4234 | 3961 | 0.936 | 18 | 18 |
LiF | lithium fluoride | 1 | Σ | 886 | 896 | 1.011 | 19 | 19 |
CF | Fluoromethylidyne | 1 | Σ | 1375 | 1286 | 0.935 | 20 | 20 |
F2 | Fluorine diatomic | 1 | Σg | 1015 | 894 | 0.881 | 21 | 21 |
NaF | sodium fluoride | 1 | Σ | 529 | 529 | 0.999 | 22 | 22 |
SiF | silicon monofluoride | 1 | Σ | 848 | 848 | 1.000 | 23 | 23 |
SF | Monosulfur monofluoride | 1 | Σ | 834 | 829 | 0.994 | 24 | 24 |
LiCl | lithium chloride | 1 | Σ | 626 | 634 | 1.013 | 25 | 25 |
ClF | Chlorine monofluoride | 1 | Σ | 787 | 773 | 0.983 | 26 | 26 |
NaCl | Sodium Chloride | 1 | Σ | 346 | 361 | 1.042 | 27 | 27 |
AlCl | Aluminum monochloride | 1 | Σ | 492 | 478 | 0.970 | 28 | 28 |
SCl | sulfur monochloride | 1 | Σ | 554 | 577 | 1.041 | 29 | 29 |
Cl2 | Chlorine diatomic | 1 | Σg | 542 | 554 | 1.022 | 30 | 30 |
MgH2 | magnesium dihydride | 2 | Σu | 1644 | 1572 | 0.956 | 31 | 31 |
3 | Πu | 476 | 440 | 0.923 | 31 | 32 | ||
SiH2 | silicon dihydride | 1 | A1 | 2113 | 1996 | 0.945 | 32 | 33 |
2 | A1 | 1063 | 999 | 0.940 | 32 | 34 | ||
3 | B2 | 2105 | 1993 | 0.947 | 32 | 35 | ||
HCN | Hydrogen cyanide | 1 | Σ | 3536 | 3312 | 0.937 | 33 | 36 |
2 | Σ | 2272 | 2089 | 0.919 | 33 | 37 | ||
3 | Π | 768 | 712 | 0.927 | 33 | 38 | ||
H2O | Water | 1 | A1 | 3918 | 3657 | 0.933 | 34 | 39 |
2 | A1 | 1651 | 1595 | 0.966 | 34 | 40 | ||
3 | B2 | 4017 | 3756 | 0.935 | 34 | 41 | ||
HBO | Boron hydride oxide | 1 | Σ | 2946 | 2850 | 0.967 | 35 | 42 |
2 | Σ | 1935 | 1826 | 0.943 | 35 | 43 | ||
3 | Π | 784 | 756 | 0.964 | 35 | 44 | ||
HO2 | Hydroperoxy radical | 1 | A' | 3783 | 3436 | 0.908 | 36 | 45 |
2 | A' | 1479 | 1392 | 0.941 | 36 | 46 | ||
3 | A' | 1190 | 1098 | 0.922 | 36 | 47 | ||
N2O | Nitrous oxide | 1 | Σ | 2460 | 2224 | 0.904 | 37 | 48 |
2 | Σ | 1367 | 1285 | 0.940 | 37 | 49 | ||
3 | Π | 568 | 589 | 1.037 | 37 | 50 | ||
H2S | Hydrogen sulfide | 1 | A1 | 2771 | 2615 | 0.944 | 38 | 51 |
2 | A1 | 1235 | 1183 | 0.958 | 38 | 52 | ||
3 | B2 | 2786 | 2626 | 0.943 | 38 | 53 | ||
OCS | Carbonyl sulfide | 1 | Σ | 2213 | 2062 | 0.932 | 39 | 54 |
2 | Σ | 897 | 859 | 0.957 | 39 | 55 | ||
3 | Π | 535 | 520 | 0.971 | 39 | 56 | ||
CF2 | Difluoromethylene | 1 | A1 | 1311 | 1225 | 0.934 | 40 | 57 |
2 | A1 | 708 | 667 | 0.941 | 40 | 58 | ||
3 | B2 | 1209 | 1114 | 0.922 | 40 | 59 | ||
HOCl | hypochlorous acid | 1 | A' | 3910 | 3609 | 0.923 | 41 | 60 |
2 | A' | 1250 | 1239 | 0.991 | 41 | 61 | ||
3 | A' | 759 | 724 | 0.954 | 41 | 62 | ||
AlH3 | aluminum trihydride | 1 | A1' | 1976 | 1900 | 0.962 | 42 | 63 |
2 | A2" | 739 | 698 | 0.944 | 42 | 64 | ||
3 | E' | 1984 | 1883 | 0.949 | 42 | 65 | ||
4 | E' | 806 | 783 | 0.972 | 42 | 66 | ||
SiH3 | Silyl radical | 1 | A1 | 2261 | 2136 | 0.945 | 43 | 67 |
2 | A1 | 795 | 728 | 0.915 | 43 | 68 | ||
3 | E | 2298 | 2185 | 0.951 | 43 | 69 | ||
4 | E | 953 | 922 | 0.967 | 43 | 70 | ||
NH3 | Ammonia | 1 | A1 | 3555 | 3337 | 0.939 | 44 | 71 |
2 | A1 | 1096 | 950 | 0.867 | 44 | 72 | ||
3 | E | 3689 | 3444 | 0.934 | 44 | 73 | ||
4 | E | 1679 | 1627 | 0.969 | 44 | 74 | ||
C2N2 | Cyanogen | 1 | Σg | 2552 | 2330 | 0.913 | 45 | 75 |
2 | Σg | 891 | 846 | 0.950 | 45 | 76 | ||
3 | Σu | 2360 | 2158 | 0.914 | 45 | 77 | ||
4 | Πg | 500 | 503 | 1.006 | 45 | 78 | ||
5 | Πu | 243 | 234 | 0.962 | 45 | 79 | ||
PH3 | Phosphine | 1 | A1 | 2472 | 2323 | 0.940 | 46 | 80 |
2 | A1 | 1061 | 992 | 0.935 | 46 | 81 | ||
3 | E | 2477 | 2328 | 0.940 | 46 | 82 | ||
4 | E | 1173 | 1118 | 0.953 | 46 | 83 | ||
H2O2 | Hydrogen peroxide | 1 | A | 3902 | 3599 | 0.922 | 47 | 84 |
2 | A | 1490 | 1402 | 0.941 | 47 | 85 | ||
3 | A | 998 | 877 | 0.879 | 47 | 86 | ||
4 | A | 372 | 371 | 0.998 | 47 | 87 | ||
5 | B | 3901 | 3608 | 0.925 | 47 | 88 | ||
6 | B | 1334 | 1266 | 0.949 | 47 | 89 | ||
H2CS | Thioformaldehyde | 1 | A1 | 3159 | 2971 | 0.941 | 48 | 90 |
2 | A1 | 1553 | 1456 | 0.937 | 48 | 91 | ||
3 | A1 | 1118 | 1059 | 0.948 | 48 | 92 | ||
4 | B1 | 1040 | 990 | 0.952 | 48 | 93 | ||
5 | B2 | 3252 | 3025 | 0.930 | 48 | 94 | ||
6 | B2 | 1043 | 991 | 0.950 | 48 | 95 | ||
H2S2 | Disulfane | 1 | A | 2743 | 2556 | 0.932 | 49 | 96 |
2 | A | 920 | 882 | 0.959 | 49 | 97 | ||
3 | A | 522 | 515 | 0.986 | 49 | 98 | ||
4 | A | 430 | 417 | 0.971 | 49 | 99 | ||
5 | B | 2743 | 2559 | 0.933 | 49 | 100 | ||
6 | B | 918 | 878 | 0.956 | 49 | 101 | ||
ClF3 | Chlorine trifluoride | 1 | A1 | 765 | 752 | 0.983 | 50 | 102 |
2 | A1 | 543 | 529 | 0.975 | 50 | 103 | ||
3 | A1 | 343 | 328 | 0.956 | 50 | 104 | ||
4 | B1 | 320 | 328 | 1.027 | 50 | 105 | ||
5 | B2 | 732 | 702 | 0.959 | 50 | 106 | ||
6 | B2 | 445 | 442 | 0.993 | 50 | 107 | ||
CH4 | Methane | 1 | A1 | 3088 | 2917 | 0.945 | 51 | 108 |
2 | E | 1570 | 1534 | 0.977 | 51 | 109 | ||
3 | T2 | 3214 | 3019 | 0.939 | 51 | 110 | ||
4 | T2 | 1381 | 1306 | 0.946 | 51 | 111 | ||
SiH4 | Silane | 1 | A1 | 2289 | 2187 | 0.955 | 52 | 112 |
2 | E | 995 | 975 | 0.980 | 52 | 113 | ||
3 | T2 | 2300 | 2191 | 0.953 | 52 | 114 | ||
4 | T2 | 945 | 914 | 0.967 | 52 | 115 | ||
NH2OH | hydroxylamine | 1 | A' | 3944 | 3650 | 0.925 | 53 | 116 |
2 | A' | 3534 | 3294 | 0.932 | 53 | 117 | ||
3 | A' | 1697 | 1605 | 0.946 | 53 | 118 | ||
4 | A' | 1437 | 1353 | 0.942 | 53 | 119 | ||
5 | A' | 1180 | 1115 | 0.946 | 53 | 120 | ||
6 | A' | 1010 | 895 | 0.886 | 53 | 121 | ||
7 | A" | 3621 | 3359 | 0.928 | 53 | 122 | ||
8 | A" | 1357 | 1295 | 0.954 | 53 | 123 | ||
9 | A" | 446 | 386 | 0.865 | 53 | 124 | ||
CH2CO | Ketene | 1 | A1 | 3262 | 3070 | 0.941 | 54 | 125 |
2 | A1 | 2293 | 2152 | 0.938 | 54 | 126 | ||
3 | A1 | 1459 | 1388 | 0.951 | 54 | 127 | ||
4 | A1 | 1199 | 1118 | 0.932 | 54 | 128 | ||
5 | B1 | 581 | 588 | 1.011 | 54 | 129 | ||
6 | B1 | 488 | 528 | 1.082 | 54 | 130 | ||
7 | B2 | 3369 | 3166 | 0.940 | 54 | 131 | ||
8 | B2 | 1016 | 977 | 0.961 | 54 | 132 | ||
9 | B2 | 450 | 433 | 0.962 | 54 | 133 | ||
HCOOH | Formic acid | 1 | A' | 3872 | 3570 | 0.922 | 55 | 134 |
2 | A' | 3160 | 2943 | 0.931 | 55 | 135 | ||
3 | A' | 1907 | 1770 | 0.928 | 55 | 136 | ||
4 | A' | 1479 | 1387 | 0.938 | 55 | 137 | ||
5 | A' | 1360 | 1229 | 0.904 | 55 | 138 | ||
6 | A' | 1181 | 1105 | 0.936 | 55 | 139 | ||
7 | A' | 659 | 625 | 0.949 | 55 | 140 | ||
8 | A" | 1088 | 1033 | 0.950 | 55 | 141 | ||
9 | A" | 667 | 638 | 0.957 | 55 | 142 | ||
CH3F | Methyl fluoride | 1 | A1 | 3105 | 2930 | 0.944 | 56 | 143 |
2 | A1 | 1548 | 1464 | 0.946 | 56 | 144 | ||
3 | A1 | 1115 | 1049 | 0.941 | 56 | 145 | ||
4 | E | 3200 | 3006 | 0.939 | 56 | 146 | ||
5 | E | 1533 | 1467 | 0.957 | 56 | 147 | ||
6 | E | 1241 | 1182 | 0.953 | 56 | 148 | ||
CH3Cl | Methyl chloride | 1 | A1 | 3143 | 2966 | 0.944 | 57 | 149 |
2 | A1 | 1450 | 1355 | 0.935 | 57 | 150 | ||
3 | A1 | 767 | 732 | 0.955 | 57 | 151 | ||
4 | E | 3250 | 3042 | 0.936 | 57 | 152 | ||
5 | E | 1506 | 1455 | 0.966 | 57 | 153 | ||
6 | E | 1062 | 1015 | 0.956 | 57 | 154 | ||
SiH2Cl2 | dichlorosilane | 1 | A1 | 2341 | 2224 | 0.950 | 58 | 155 |
2 | A1 | 969 | 954 | 0.984 | 58 | 156 | ||
3 | A1 | 535 | 527 | 0.985 | 58 | 157 | ||
4 | A1 | 192 | 188 | 0.980 | 58 | 158 | ||
5 | A2 | 735 | 710 | 0.966 | 58 | 159 | ||
6 | B1 | 2359 | 2237 | 0.948 | 58 | 160 | ||
7 | B1 | 612 | 602 | 0.984 | 58 | 161 | ||
8 | B2 | 908 | 876 | 0.965 | 58 | 162 | ||
9 | B2 | 600 | 590 | 0.984 | 58 | 163 | ||
CH2BrCl | Methane, bromochloro- | 1 | A' | 3209 | 3003 | 0.936 | 59 | 164 |
2 | A' | 1491 | 1482 | 0.994 | 59 | 165 | ||
3 | A' | 1319 | 1231 | 0.933 | 59 | 166 | ||
4 | A' | 784 | 744 | 0.950 | 59 | 167 | ||
5 | A' | 632 | 614 | 0.972 | 59 | 168 | ||
6 | A' | 233 | 229 | 0.982 | 59 | 169 | ||
7 | A" | 3295 | 3066 | 0.930 | 59 | 170 | ||
8 | A" | 1189 | 1128 | 0.949 | 59 | 171 | ||
9 | A" | 876 | 852 | 0.973 | 59 | 172 | ||
C4H2 | Diacetylene | 6 | Πg | 631 | 627 | 0.993 | 60 | 173 |
7 | Πg | 344 | 482 | 1.400 | 60 | 174 | ||
8 | Πu | 627 | 630 | 1.004 | 60 | 175 | ||
9 | Πu | 196 | 231 | 1.176 | 60 | 176 | ||
N2H4 | Hydrazine | 1 | A | 3659 | 3398 | 0.929 | 61 | 177 |
2 | A | 3557 | 3329 | 0.936 | 61 | 178 | ||
3 | A | 1724 | 1642 | 0.952 | 61 | 179 | ||
4 | A | 1366 | 1275 | 0.933 | 61 | 180 | ||
5 | A | 1153 | 1076 | 0.933 | 61 | 181 | ||
6 | A | 898 | 780 | 0.868 | 61 | 182 | ||
7 | A | 450 | 377 | 0.837 | 61 | 183 | ||
8 | B | 3664 | 3350 | 0.914 | 61 | 184 | ||
9 | B | 3548 | 3314 | 0.934 | 61 | 185 | ||
10 | B | 1698 | 1628 | 0.959 | 61 | 186 | ||
11 | B | 1338 | 1275 | 0.953 | 61 | 187 | ||
12 | B | 1044 | 966 | 0.925 | 61 | 188 | ||
CH2NOH | formaldoxime | 1 | A' | 3944 | 3650 | 0.925 | 62 | 189 |
2 | A' | 3315 | 3110 | 0.938 | 62 | 190 | ||
3 | A' | 3186 | 2973 | 0.933 | 62 | 191 | ||
4 | A' | 1758 | 1639 | 0.933 | 62 | 192 | ||
5 | A' | 1502 | 1410 | 0.939 | 62 | 193 | ||
6 | A' | 1397 | 1319 | 0.944 | 62 | 194 | ||
7 | A' | 1230 | 1166 | 0.948 | 62 | 195 | ||
8 | A' | 975 | 893 | 0.916 | 62 | 196 | ||
9 | A' | 551 | 530 | 0.962 | 62 | 197 | ||
10 | A" | 980 | 953 | 0.972 | 62 | 198 | ||
11 | A" | 807 | 774 | 0.959 | 62 | 199 | ||
12 | A" | 385 | 400 | 1.039 | 62 | 200 | ||
CH3SH | Methanethiol | 1 | A' | 3221 | 3000 | 0.931 | 63 | 201 |
2 | A' | 3124 | 2931 | 0.938 | 63 | 202 | ||
3 | A' | 2763 | 2597 | 0.940 | 63 | 203 | ||
4 | A' | 1510 | 1475 | 0.977 | 63 | 204 | ||
5 | A' | 1421 | 1335 | 0.940 | 63 | 205 | ||
6 | A' | 1125 | 1074 | 0.955 | 63 | 206 | ||
7 | A' | 818 | 803 | 0.981 | 63 | 207 | ||
8 | A' | 739 | 708 | 0.958 | 63 | 208 | ||
9 | A" | 3220 | 3000 | 0.932 | 63 | 209 | ||
10 | A" | 1486 | 1430 | 0.962 | 63 | 210 | ||
11 | A" | 1004 | 976 | 0.972 | 63 | 211 | ||
CF2CCl2 | difluorodichloroethylene | 1 | A1 | 1852 | 1749 | 0.944 | 64 | 212 |
2 | A1 | 1076 | 1032 | 0.959 | 64 | 213 | ||
3 | A1 | 647 | 622 | 0.962 | 64 | 214 | ||
4 | A1 | 447 | 434 | 0.970 | 64 | 215 | ||
5 | A1 | 268 | 258 | 0.964 | 64 | 216 | ||
6 | A2 | 158 | 167 | 1.056 | 64 | 217 | ||
7 | B1 | 594 | 564 | 0.950 | 64 | 218 | ||
8 | B1 | 327 | 323 | 0.988 | 64 | 219 | ||
9 | B2 | 1393 | 1327 | 0.952 | 64 | 220 | ||
10 | B2 | 1025 | 989 | 0.965 | 64 | 221 | ||
11 | B2 | 471 | 459 | 0.974 | 64 | 222 | ||
12 | B2 | 192 | 192 | 0.999 | 64 | 223 | ||
B2Cl4 | Diboron tetrachloride | 1 | A1 | 1170 | 1122 | 0.959 | 65 | 224 |
2 | A1 | 416 | 401 | 0.964 | 65 | 225 | ||
3 | A1 | 180 | 176 | 0.978 | 65 | 226 | ||
5 | B2 | 754 | 728 | 0.966 | 65 | 227 | ||
6 | B2 | 305 | 289 | 0.948 | 65 | 228 | ||
7 | E | 954 | 917 | 0.961 | 65 | 229 | ||
8 | E | 513 | 512 | 0.999 | 65 | 230 | ||
9 | E | 102 | 104 | 1.016 | 65 | 231 | ||
CH3NH2 | methyl amine | 1 | A' | 3583 | 3361 | 0.938 | 66 | 232 |
2 | A' | 3139 | 2961 | 0.943 | 66 | 233 | ||
3 | A' | 3053 | 2820 | 0.924 | 66 | 234 | ||
4 | A' | 1688 | 1623 | 0.962 | 66 | 235 | ||
5 | A' | 1529 | 1473 | 0.963 | 66 | 236 | ||
6 | A' | 1502 | 1430 | 0.952 | 66 | 237 | ||
7 | A' | 1215 | 1130 | 0.930 | 66 | 238 | ||
8 | A' | 1095 | 1044 | 0.953 | 66 | 239 | ||
9 | A' | 894 | 780 | 0.872 | 66 | 240 | ||
10 | A" | 3667 | 3427 | 0.934 | 66 | 241 | ||
11 | A" | 3178 | 2985 | 0.939 | 66 | 242 | ||
12 | A" | 1547 | 1485 | 0.960 | 66 | 243 | ||
13 | A" | 1385 | 1335 | 0.964 | 66 | 244 | ||
14 | A" | 996 | 66 | 245 | ||||
15 | A" | 327 | 268 | 0.819 | 66 | 246 | ||
CH2N4 | 1H-Tetrazole | 1 | A' | 3755 | 3447 | 0.918 | 67 | 247 |
2 | A' | 3364 | 3102 | 0.922 | 67 | 248 | ||
3 | A' | 1572 | 1441 | 0.917 | 67 | 249 | ||
4 | A' | 1526 | 1384 | 0.907 | 67 | 250 | ||
5 | A' | 1353 | 1259 | 0.931 | 67 | 251 | ||
6 | A' | 1320 | 1159 | 0.878 | 67 | 252 | ||
7 | A' | 1182 | 1084 | 0.917 | 67 | 253 | ||
8 | A' | 1123 | 1015 | 0.904 | 67 | 254 | ||
9 | A' | 1092 | 1002 | 0.917 | 67 | 255 | ||
10 | A' | 1032 | 969 | 0.939 | 67 | 256 | ||
11 | A' | 996 | 925 | 0.929 | 67 | 257 | ||
12 | A" | 839 | 906 | 1.079 | 67 | 258 | ||
13 | A" | 726 | 663 | 0.913 | 67 | 259 | ||
14 | A" | 689 | 658 | 0.956 | 67 | 260 | ||
15 | A" | 479 | 578 | 1.207 | 67 | 261 | ||
C2H4S | Thiirane | 1 | A1 | 3205 | 3014 | 0.940 | 68 | 262 |
2 | A1 | 1544 | 1457 | 0.943 | 68 | 263 | ||
5 | A1 | 661 | 627 | 0.950 | 68 | 264 | ||
11 | B1 | 865 | 824 | 0.953 | 68 | 265 | ||
12 | B2 | 3201 | 3013 | 0.941 | 68 | 266 | ||
14 | B2 | 1138 | 1051 | 0.923 | 68 | 267 | ||
B2H6 | Diborane | 1 | Ag | 2682 | 2530 | 0.944 | 69 | 268 |
2 | Ag | 2224 | 2088 | 0.939 | 69 | 269 | ||
3 | Ag | 1241 | 1183 | 0.953 | 69 | 270 | ||
4 | Ag | 826 | 790 | 0.956 | 69 | 271 | ||
5 | Au | 865 | 833 | 0.963 | 69 | 272 | ||
6 | B1g | 2763 | 2596 | 0.939 | 69 | 273 | ||
7 | B1g | 963 | 915 | 0.950 | 69 | 274 | ||
8 | B1u | 2044 | 1930 | 0.944 | 69 | 275 | ||
9 | B1u | 1012 | 973 | 0.961 | 69 | 276 | ||
10 | B2g | 1934 | 1760 | 0.910 | 69 | 277 | ||
11 | B2g | 872 | 860 | 0.986 | 69 | 278 | ||
12 | B2u | 2778 | 2609 | 0.939 | 69 | 279 | ||
13 | B2u | 1002 | 949 | 0.947 | 69 | 280 | ||
14 | B2u | 372 | 369 | 0.991 | 69 | 281 | ||
15 | B3g | 1064 | 1020 | 0.959 | 69 | 282 | ||
16 | B3u | 2666 | 2520 | 0.945 | 69 | 283 | ||
17 | B3u | 1786 | 1603 | 0.898 | 69 | 284 | ||
18 | B3u | 1229 | 1172 | 0.954 | 69 | 285 | ||
C2H6 | Ethane | 1 | A1g | 3094 | 2954 | 0.955 | 70 | 286 |
2 | A1g | 1470 | 1388 | 0.944 | 70 | 287 | ||
3 | A1g | 1028 | 995 | 0.968 | 70 | 288 | ||
4 | A1u | 328 | 289 | 0.882 | 70 | 289 | ||
5 | A2u | 3092 | 2896 | 0.937 | 70 | 290 | ||
6 | A2u | 1443 | 1379 | 0.956 | 70 | 291 | ||
7 | Eg | 3156 | 2969 | 0.941 | 70 | 292 | ||
8 | Eg | 1526 | 1468 | 0.962 | 70 | 293 | ||
9 | Eg | 1253 | 1190 | 0.949 | 70 | 294 | ||
10 | Eu | 3179 | 2985 | 0.939 | 70 | 295 | ||
11 | Eu | 1529 | 1469 | 0.961 | 70 | 296 | ||
12 | Eu | 839 | 822 | 0.980 | 70 | 297 | ||
Si2H6 | disilane | 1 | A1g | 2271 | 2152 | 0.948 | 71 | 298 |
2 | A1g | 952 | 909 | 0.955 | 71 | 299 | ||
3 | A1g | 445 | 434 | 0.977 | 71 | 300 | ||
4 | A1u | 146 | 131 | 0.899 | 71 | 301 | ||
5 | A2u | 2262 | 2154 | 0.952 | 71 | 302 | ||
6 | A2u | 873 | 844 | 0.966 | 71 | 303 | ||
7 | Eg | 2275 | 2155 | 0.947 | 71 | 304 | ||
8 | Eg | 963 | 929 | 0.965 | 71 | 305 | ||
9 | Eg | 652 | 625 | 0.958 | 71 | 306 | ||
10 | Eu | 2283 | 2179 | 0.954 | 71 | 307 | ||
11 | Eu | 978 | 940 | 0.960 | 71 | 308 | ||
12 | Eu | 387 | 379 | 0.981 | 71 | 309 | ||
C3H3NO | Oxazole | 1 | A' | 3375 | 3170 | 0.939 | 72 | 310 |
2 | A' | 3350 | 3144 | 0.939 | 72 | 311 | ||
3 | A' | 3342 | 3141 | 0.940 | 72 | 312 | ||
4 | A' | 1637 | 1537 | 0.939 | 72 | 313 | ||
5 | A' | 1589 | 1504 | 0.947 | 72 | 314 | ||
6 | A' | 1406 | 1324 | 0.941 | 72 | 315 | ||
7 | A' | 1324 | 1252 | 0.945 | 72 | 316 | ||
8 | A' | 1228 | 1139 | 0.927 | 72 | 317 | ||
9 | A' | 1152 | 1086 | 0.943 | 72 | 318 | ||
10 | A' | 1137 | 1078 | 0.948 | 72 | 319 | ||
11 | A' | 1114 | 1046 | 0.939 | 72 | 320 | ||
12 | A' | 958 | 899 | 0.939 | 72 | 321 | ||
13 | A' | 937 | 854 | 0.911 | 72 | 322 | ||
14 | A" | 834 | 907 | 1.087 | 72 | 323 | ||
15 | A" | 794 | 830 | 1.046 | 72 | 324 | ||
16 | A" | 727 | 750 | 1.032 | 72 | 325 | ||
17 | A" | 651 | 647 | 0.995 | 72 | 326 | ||
18 | A" | 592 | 607 | 1.025 | 72 | 327 | ||
C3H4N2 | 1H-Imidazole | 1 | A' | 3757 | 3517 | 0.936 | 73 | 328 |
2 | A' | 3353 | 3143 | 0.937 | 73 | 329 | ||
3 | A' | 3326 | 3123 | 0.939 | 73 | 330 | ||
4 | A' | 3324 | 3110 | 0.936 | 73 | 331 | ||
5 | A' | 1609 | 1448 | 0.900 | 73 | 332 | ||
6 | A' | 1554 | 1404 | 0.903 | 73 | 333 | ||
7 | A' | 1491 | 1328 | 0.891 | 73 | 334 | ||
8 | A' | 1405 | 1265 | 0.900 | 73 | 335 | ||
9 | A' | 1323 | 1188 | 0.898 | 73 | 336 | ||
10 | A' | 1184 | 1098 | 0.928 | 73 | 337 | ||
11 | A' | 1177 | 1062 | 0.902 | 73 | 338 | ||
12 | A' | 1127 | 1013 | 0.899 | 73 | 339 | ||
13 | A' | 1105 | 988 | 0.894 | 73 | 340 | ||
14 | A' | 963 | 923 | 0.958 | 73 | 341 | ||
15 | A' | 929 | 898 | 0.966 | 73 | 342 | ||
16 | A" | 782 | 831 | 1.063 | 73 | 343 | ||
17 | A" | 760 | 758 | 0.997 | 73 | 344 | ||
18 | A" | 681 | 674 | 0.989 | 73 | 345 | ||
19 | A" | 656 | 663 | 1.011 | 73 | 346 | ||
20 | A" | 584 | 621 | 1.063 | 73 | 347 | ||
21 | A" | 283 | 539 | 1.908 | 73 | 348 | ||
CHCCH2CH3 | 1-Butyne | 1 | A' | 3540 | 3332 | 0.941 | 74 | 349 |
2 | A' | 3180 | 2988 | 0.940 | 74 | 350 | ||
3 | A' | 3105 | 74 | 351 | ||||
4 | A' | 3098 | 74 | 352 | ||||
5 | A' | 2275 | 2116 | 0.930 | 74 | 353 | ||
6 | A' | 1533 | 1470 | 0.959 | 74 | 354 | ||
7 | A' | 1515 | 1446 | 0.954 | 74 | 355 | ||
8 | A' | 1454 | 1385 | 0.952 | 74 | 356 | ||
9 | A' | 1393 | 1322 | 0.949 | 74 | 357 | ||
10 | A' | 1119 | 1070 | 0.956 | 74 | 358 | ||
11 | A' | 1050 | 1008 | 0.960 | 74 | 359 | ||
12 | A' | 866 | 840 | 0.970 | 74 | 360 | ||
13 | A' | 642 | 634 | 0.987 | 74 | 361 | ||
14 | A' | 515 | 509 | 0.989 | 74 | 362 | ||
15 | A' | 184 | 197 | 1.065 | 74 | 363 | ||
16 | A" | 3185 | 2988 | 0.938 | 74 | 364 | ||
17 | A" | 3142 | 2939 | 0.935 | 74 | 365 | ||
18 | A" | 1526 | 1462 | 0.958 | 74 | 366 | ||
19 | A" | 1313 | 1261 | 0.960 | 74 | 367 | ||
20 | A" | 1134 | 1090 | 0.961 | 74 | 368 | ||
21 | A" | 806 | 782 | 0.971 | 74 | 369 | ||
22 | A" | 613 | 630 | 1.027 | 74 | 370 | ||
23 | A" | 324 | 344 | 1.061 | 74 | 371 | ||
24 | A" | 206 | 213 | 1.034 | 74 | 372 | ||
C4H6 | Bicyclo[1.1.0]butane | 1 | A1 | 3329 | 3131 | 0.941 | 75 | 373 |
2 | A1 | 3236 | 3044 | 0.941 | 75 | 374 | ||
3 | A1 | 3132 | 2935 | 0.937 | 75 | 375 | ||
4 | A1 | 1574 | 1501 | 0.954 | 75 | 376 | ||
5 | A1 | 1326 | 1266 | 0.955 | 75 | 377 | ||
6 | A1 | 1138 | 1081 | 0.950 | 75 | 378 | ||
7 | A1 | 886 | 839 | 0.946 | 75 | 379 | ||
8 | A1 | 698 | 657 | 0.941 | 75 | 380 | ||
9 | A1 | 432 | 423 | 0.977 | 75 | 381 | ||
10 | A2 | 1213 | 1172 | 0.966 | 75 | 382 | ||
11 | A2 | 1121 | 1063 | 0.948 | 75 | 383 | ||
12 | A2 | 946 | 909 | 0.961 | 75 | 384 | ||
13 | A2 | 880 | 838 | 0.952 | 75 | 385 | ||
14 | B1 | 3315 | 3120 | 0.941 | 75 | 386 | ||
15 | B1 | 1203 | 1110 | 0.923 | 75 | 387 | ||
16 | B1 | 1181 | 1092 | 0.924 | 75 | 388 | ||
17 | B1 | 1035 | 980 | 0.947 | 75 | 389 | ||
18 | B1 | 765 | 737 | 0.963 | 75 | 390 | ||
19 | B2 | 3237 | 3044 | 0.940 | 75 | 391 | ||
20 | B2 | 3137 | 2969 | 0.946 | 75 | 392 | ||
21 | B2 | 1538 | 1485 | 0.965 | 75 | 393 | ||
22 | B2 | 1350 | 1261 | 0.934 | 75 | 394 | ||
23 | B2 | 1133 | 1081 | 0.954 | 75 | 395 | ||
24 | B2 | 977 | 935 | 0.958 | 75 | 396 | ||
C3H6O | 2-Propen-1-ol | 1 | A | 3943 | 3675 | 0.932 | 76 | 397 |
2 | A | 3294 | 3102 | 0.942 | 76 | 398 | ||
3 | A | 3227 | 3022 | 0.936 | 76 | 399 | ||
4 | A | 3202 | 2995 | 0.935 | 76 | 400 | ||
5 | A | 3098 | 2934 | 0.947 | 76 | 401 | ||
6 | A | 3054 | 2866 | 0.938 | 76 | 402 | ||
7 | A | 1753 | 1654 | 0.943 | 76 | 403 | ||
8 | A | 1549 | 1453 | 0.938 | 76 | 404 | ||
9 | A | 1520 | 1414 | 0.930 | 76 | 405 | ||
10 | A | 1467 | 1384 | 0.943 | 76 | 406 | ||
11 | A | 1343 | 1320 | 0.983 | 76 | 407 | ||
12 | A | 1319 | 1293 | 0.980 | 76 | 408 | ||
13 | A | 1277 | 1191 | 0.932 | 76 | 409 | ||
14 | A | 1195 | 1132 | 0.947 | 76 | 410 | ||
15 | A | 1112 | 1110 | 0.998 | 76 | 411 | ||
16 | A | 1026 | 1038 | 1.011 | 76 | 412 | ||
17 | A | 989 | 995 | 1.006 | 76 | 413 | ||
18 | A | 939 | 919 | 0.979 | 76 | 414 | ||
19 | A | 895 | 885 | 0.989 | 76 | 415 | ||
20 | A | 663 | 606 | 0.913 | 76 | 416 | ||
22 | A | 346 | 377 | 1.089 | 76 | 417 | ||
23 | A | 270 | 277 | 1.027 | 76 | 418 | ||
24 | A | 122 | 188 | 1.544 | 76 | 419 | ||
CH3CH2CHO | Propanal | 1 | A' | 3184 | 2981 | 0.936 | 77 | 420 |
2 | A' | 3104 | 2904 | 0.935 | 77 | 421 | ||
3 | A' | 3082 | 2895 | 0.939 | 77 | 422 | ||
4 | A' | 2995 | 2809 | 0.938 | 77 | 423 | ||
5 | A' | 1878 | 1743 | 0.928 | 77 | 424 | ||
6 | A' | 1529 | 1460 | 0.955 | 77 | 425 | ||
7 | A' | 1496 | 1416 | 0.946 | 77 | 426 | ||
8 | A' | 1475 | 1390 | 0.943 | 77 | 427 | ||
9 | A' | 1456 | 1376 | 0.945 | 77 | 428 | ||
10 | A' | 1411 | 1335 | 0.946 | 77 | 429 | ||
11 | A' | 1145 | 1093 | 0.955 | 77 | 430 | ||
12 | A' | 1028 | 993 | 0.966 | 77 | 431 | ||
13 | A' | 881 | 848 | 0.962 | 77 | 432 | ||
14 | A' | 690 | 668 | 0.968 | 77 | 433 | ||
15 | A' | 267 | 271 | 1.017 | 77 | 434 | ||
16 | A" | 3186 | 2992 | 0.939 | 77 | 435 | ||
17 | A" | 3116 | 2942 | 0.944 | 77 | 436 | ||
18 | A" | 1524 | 1451 | 0.952 | 77 | 437 | ||
19 | A" | 1306 | 1250 | 0.957 | 77 | 438 | ||
20 | A" | 1179 | 1118 | 0.948 | 77 | 439 | ||
21 | A" | 924 | 892 | 0.965 | 77 | 440 | ||
22 | A" | 693 | 660 | 0.952 | 77 | 441 | ||
23 | A" | 246 | 220 | 0.894 | 77 | 442 | ||
24 | A" | 133 | 135 | 1.016 | 77 | 443 | ||
C3H6O | Oxetane | 1 | A1 | 3147 | 2959 | 0.940 | 78 | 444 |
2 | A1 | 3108 | 2930 | 0.943 | 78 | 445 | ||
3 | A1 | 1587 | 1473 | 0.928 | 78 | 446 | ||
4 | A1 | 1529 | 1461 | 0.955 | 78 | 447 | ||
5 | A1 | 1438 | 1342 | 0.934 | 78 | 448 | ||
6 | A1 | 1083 | 1134 | 1.047 | 78 | 449 | ||
7 | A1 | 971 | 1018 | 1.049 | 78 | 450 | ||
8 | A1 | 839 | 908 | 1.083 | 78 | 451 | ||
9 | A2 | 3155 | 3000 | 0.951 | 78 | 452 | ||
10 | A2 | 1255 | 1283 | 1.022 | 78 | 453 | ||
11 | A2 | 1203 | 1185 | 0.985 | 78 | 454 | ||
12 | A2 | 857 | 986 | 1.151 | 78 | 455 | ||
13 | B1 | 3210 | 3007 | 0.937 | 78 | 456 | ||
14 | B1 | 3153 | 2940 | 0.932 | 78 | 457 | ||
15 | B1 | 1227 | 1225 | 0.998 | 78 | 458 | ||
16 | B1 | 1191 | 1142 | 0.958 | 78 | 459 | ||
17 | B1 | 788 | 836 | 1.061 | 78 | 460 | ||
18 | B1 | 37i | 90 | -2.424 | 78 | 461 | ||
19 | B2 | 3100 | 2966 | 0.957 | 78 | 462 | ||
20 | B2 | 1556 | 1508 | 0.969 | 78 | 463 | ||
21 | B2 | 1366 | 1458 | 1.067 | 78 | 464 | ||
22 | B2 | 1295 | 1363 | 1.053 | 78 | 465 | ||
23 | B2 | 1094 | 1228 | 1.123 | 78 | 466 | ||
24 | B2 | 969 | 936 | 0.966 | 78 | 467 | ||
CH3OCH2CN | Methoxyacetonitrile | 1 | A | 3210 | 3018 | 0.940 | 79 | 468 |
2 | A | 3186 | 2985 | 0.937 | 79 | 469 | ||
3 | A | 3133 | 2958 | 0.944 | 79 | 470 | ||
4 | A | 3077 | 2945 | 0.957 | 79 | 471 | ||
5 | A | 3063 | 2922 | 0.954 | 79 | 472 | ||
6 | A | 2451 | 2245 | 0.916 | 79 | 473 | ||
7 | A | 1552 | 1472 | 0.949 | 79 | 474 | ||
8 | A | 1536 | 1452 | 0.945 | 79 | 475 | ||
9 | A | 1525 | 1439 | 0.944 | 79 | 476 | ||
10 | A | 1514 | 1431 | 0.945 | 79 | 477 | ||
11 | A | 1440 | 1368 | 0.950 | 79 | 478 | ||
12 | A | 1356 | 1287 | 0.949 | 79 | 479 | ||
13 | A | 1266 | 1199 | 0.947 | 79 | 480 | ||
14 | A | 1227 | 1161 | 0.946 | 79 | 481 | ||
15 | A | 1202 | 1127 | 0.937 | 79 | 482 | ||
16 | A | 1060 | 1016 | 0.958 | 79 | 483 | ||
17 | A | 986 | 925 | 0.938 | 79 | 484 | ||
18 | A | 924 | 890 | 0.963 | 79 | 485 | ||
19 | A | 616 | 586 | 0.951 | 79 | 486 | ||
20 | A | 407 | 404 | 0.993 | 79 | 487 | ||
21 | A | 360 | 347 | 0.964 | 79 | 488 | ||
22 | A | 265 | 243 | 0.917 | 79 | 489 | ||
23 | A | 186 | 170 | 0.913 | 79 | 490 | ||
24 | A | 119 | 113 | 0.947 | 79 | 491 | ||
C3H8 | Propane | 1 | A1 | 3164 | 2977 | 0.941 | 80 | 492 |
2 | A1 | 3091 | 2962 | 0.958 | 80 | 493 | ||
3 | A1 | 3082 | 2887 | 0.937 | 80 | 494 | ||
4 | A1 | 1542 | 1476 | 0.957 | 80 | 495 | ||
5 | A1 | 1519 | 1462 | 0.963 | 80 | 496 | ||
6 | A1 | 1462 | 1392 | 0.952 | 80 | 497 | ||
7 | A1 | 1210 | 1158 | 0.957 | 80 | 498 | ||
8 | A1 | 901 | 869 | 0.965 | 80 | 499 | ||
9 | A1 | 372 | 369 | 0.992 | 80 | 500 | ||
10 | A2 | 3151 | 2967 | 0.942 | 80 | 501 | ||
11 | A2 | 1517 | 1451 | 0.957 | 80 | 502 | ||
12 | A2 | 1342 | 1278 | 0.952 | 80 | 503 | ||
13 | A2 | 931 | 940 | 1.010 | 80 | 504 | ||
14 | A2 | 215 | 216 | 1.003 | 80 | 505 | ||
15 | B1 | 3163 | 2973 | 0.940 | 80 | 506 | ||
16 | B1 | 3122 | 2968 | 0.951 | 80 | 507 | ||
17 | B1 | 1534 | 1472 | 0.959 | 80 | 508 | ||
18 | B1 | 1247 | 1192 | 0.956 | 80 | 509 | ||
19 | B1 | 767 | 748 | 0.975 | 80 | 510 | ||
20 | B1 | 286 | 268 | 0.937 | 80 | 511 | ||
21 | B2 | 3162 | 2968 | 0.939 | 80 | 512 | ||
22 | B2 | 3080 | 2887 | 0.937 | 80 | 513 | ||
23 | B2 | 1524 | 1464 | 0.961 | 80 | 514 | ||
24 | B2 | 1449 | 1378 | 0.951 | 80 | 515 | ||
25 | B2 | 1405 | 1338 | 0.952 | 80 | 516 | ||
26 | B2 | 1092 | 1054 | 0.965 | 80 | 517 | ||
27 | B2 | 952 | 922 | 0.969 | 80 | 518 | ||
C4H8 | cyclobutane | 1 | A1 | 3161 | 2951 | 0.934 | 81 | 519 |
2 | A1 | 3117 | 2862 | 0.918 | 81 | 520 | ||
3 | A1 | 1559 | 1468 | 0.942 | 81 | 521 | ||
4 | A1 | 1214 | 1153 | 0.950 | 81 | 522 | ||
5 | A1 | 1046 | 1004 | 0.960 | 81 | 523 | ||
6 | A1 | 258 | 199 | 0.772 | 81 | 524 | ||
7 | A2 | 1278 | 1260 | 0.986 | 81 | 525 | ||
8 | A2 | 976 | 941 | 0.964 | 81 | 526 | ||
9 | B1 | 1292 | 1231 | 0.953 | 81 | 527 | ||
10 | B1 | 1169 | 1142 | 0.977 | 81 | 528 | ||
11 | B1 | 959 | 928 | 0.968 | 81 | 529 | ||
12 | B2 | 3187 | 2973 | 0.933 | 81 | 530 | ||
13 | B2 | 3112 | 2934 | 0.943 | 81 | 531 | ||
14 | B2 | 1525 | 1440 | 0.944 | 81 | 532 | ||
15 | B2 | 939 | 883 | 0.940 | 81 | 533 | ||
16 | B2 | 638 | 625 | 0.979 | 81 | 534 | ||
17 | E | 3172 | 2959 | 0.933 | 81 | 535 | ||
18 | E | 3112 | 2862 | 0.920 | 81 | 536 | ||
19 | E | 1520 | 1441 | 0.948 | 81 | 537 | ||
20 | E | 1328 | 1252 | 0.942 | 81 | 538 | ||
21 | E | 1272 | 1217 | 0.956 | 81 | 539 | ||
22 | E | 936 | 893 | 0.954 | 81 | 540 | ||
23 | E | 777 | 746 | 0.960 | 81 | 541 | ||
CH3CH2CH2CN | Butanenitrile | 1 | A' | 3174 | 2977 | 0.938 | 82 | 542 |
2 | A' | 3117 | 2895 | 0.929 | 82 | 543 | ||
3 | A' | 3108 | 2888 | 0.929 | 82 | 544 | ||
4 | A' | 3086 | 2883 | 0.934 | 82 | 545 | ||
5 | A' | 2452 | 2263 | 0.923 | 82 | 546 | ||
6 | A' | 1538 | 1472 | 0.957 | 82 | 547 | ||
7 | A' | 1524 | 1457 | 0.956 | 82 | 548 | ||
8 | A' | 1508 | 1438 | 0.954 | 82 | 549 | ||
9 | A' | 1458 | 1393 | 0.955 | 82 | 550 | ||
10 | A' | 1439 | 1346 | 0.935 | 82 | 551 | ||
11 | A' | 1339 | 1334 | 0.996 | 82 | 552 | ||
12 | A' | 1146 | 1100 | 0.960 | 82 | 553 | ||
13 | A' | 1083 | 1053 | 0.972 | 82 | 554 | ||
14 | A' | 981 | 920 | 0.938 | 82 | 555 | ||
15 | A' | 902 | 842 | 0.934 | 82 | 556 | ||
16 | A' | 536 | 551 | 1.029 | 82 | 557 | ||
17 | A' | 350 | 358 | 1.024 | 82 | 558 | ||
18 | A' | 164 | 82 | 559 | ||||
19 | A" | 3174 | 2986 | 0.941 | 82 | 560 | ||
20 | A" | 3158 | 2964 | 0.939 | 82 | 561 | ||
21 | A" | 3142 | 2950 | 0.939 | 82 | 562 | ||
22 | A" | 1530 | 1469 | 0.960 | 82 | 563 | ||
23 | A" | 1356 | 1267 | 0.935 | 82 | 564 | ||
24 | A" | 1290 | 1234 | 0.957 | 82 | 565 | ||
25 | A" | 1157 | 1083 | 0.936 | 82 | 566 | ||
26 | A" | 899 | 871 | 0.969 | 82 | 567 | ||
27 | A" | 760 | 764 | 1.005 | 82 | 568 | ||
28 | A" | 380 | 370 | 0.975 | 82 | 569 | ||
29 | A" | 237 | 82 | 570 | ||||
30 | A" | 96 | 82 | 571 | ||||
CH3CH2CH2CH3 | Butane | Ag | 432 | 1442 | 3.337 | 83 | 572 | |
Ag | 866 | 1151 | 1.329 | 83 | 573 | |||
Au | 1318 | 1257 | 0.954 | 83 | 574 | |||
Bg | 1528 | 1300 | 0.851 | 83 | 575 | |||
Bu | 3079 | 2870 | 0.932 | 83 | 576 | |||
Bu | 3082 | 1461 | 0.474 | 83 | 577 | |||
Bu | 3162 | 271 | 0.086 | 83 | 578 |
400 | |||||||||||||||||||||||||||||||||||||||||||
350 | |||||||||||||||||||||||||||||||||||||||||||
300 | |||||||||||||||||||||||||||||||||||||||||||
250 | |||||||||||||||||||||||||||||||||||||||||||
200 | |||||||||||||||||||||||||||||||||||||||||||
150 | |||||||||||||||||||||||||||||||||||||||||||
100 | |||||||||||||||||||||||||||||||||||||||||||
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 |