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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 | ||
0.959 ± 0.025 | 43 | 378 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
H2 | Hydrogen diatomic | 1 | Σg | 4383 | 4161 | 0.949 | 1 | 1 |
BH | Boron monohydride | 1 | Σ | 2348 | 2269 | 0.966 | 2 | 2 |
AlH | aluminum monohydride | 1 | Σ | 1670 | 1625 | 0.973 | 3 | 3 |
CH | Methylidyne | 1 | Σ | 2829 | 2733 | 0.966 | 4 | 4 |
1 | Σ | 3142 | 4 | 5 | ||||
SiH | Silylidyne | 1 | Σ | 2031 | 1971 | 0.970 | 5 | 6 |
NH | Imidogen | 1 | Σ | 3217 | 3126 | 0.972 | 6 | 7 |
PH | phosphorus monohydride | 1 | Σ | 2353 | 2276 | 0.967 | 7 | 8 |
1 | Σ | 2380 | 2319 | 0.974 | 7 | 9 | ||
OH | Hydroxyl radical | 1 | Σ | 3722 | 3570 | 0.959 | 8 | 10 |
HS | Mercapto radical | 1 | Σ | 2706 | 2599 | 0.960 | 9 | 11 |
CS | carbon monosulfide | 1 | Σ | 1271 | 1272 | 1.001 | 10 | 12 |
HF | Hydrogen fluoride | 1 | Σ | 4165 | 3961 | 0.951 | 11 | 13 |
HCl | Hydrogen chloride | 1 | Σ | 3031 | 2886 | 0.952 | 12 | 14 |
BH2 | boron dihydride | 2 | A1 | 1033 | 954 | 0.923 | 13 | 15 |
AlH2 | aluminum dihydride | 1 | A1 | 1831 | 1770 | 0.967 | 14 | 16 |
2 | A1 | 769 | 760 | 0.989 | 14 | 17 | ||
3 | B2 | 1868 | 1807 | 0.967 | 14 | 18 | ||
SiH2 | silicon dihydride | 1 | A1 | 2065 | 1996 | 0.967 | 15 | 19 |
2 | A1 | 1036 | 999 | 0.964 | 15 | 20 | ||
3 | B2 | 2062 | 1993 | 0.967 | 15 | 21 | ||
PH2 | Phosphino radical | 1 | A1 | 2394 | 2310 | 0.965 | 16 | 22 |
2 | A1 | 1138 | 1102 | 0.969 | 16 | 23 | ||
H2O | Water | 1 | A1 | 3843 | 3657 | 0.951 | 17 | 24 |
2 | A1 | 1696 | 1595 | 0.941 | 17 | 25 | ||
3 | B2 | 3948 | 3756 | 0.951 | 17 | 26 | ||
H2S | Hydrogen sulfide | 1 | A1 | 2739 | 2615 | 0.955 | 18 | 27 |
2 | A1 | 1217 | 1183 | 0.972 | 18 | 28 | ||
3 | B2 | 2759 | 2626 | 0.952 | 18 | 29 | ||
CF2 | Difluoromethylene | 1 | A1 | 1247 | 1225 | 0.982 | 19 | 30 |
2 | A1 | 666 | 667 | 1.001 | 19 | 31 | ||
3 | B2 | 1168 | 1114 | 0.954 | 19 | 32 | ||
BH3 | boron trihydride | 2 | A2" | 1161 | 1148 | 0.989 | 20 | 33 |
3 | E' | 2701 | 2602 | 0.963 | 20 | 34 | ||
4 | E' | 1217 | 1197 | 0.984 | 20 | 35 | ||
AlH3 | aluminum trihydride | 1 | A1' | 1924 | 1900 | 0.987 | 21 | 36 |
2 | A2" | 724 | 698 | 0.964 | 21 | 37 | ||
3 | E' | 1933 | 1883 | 0.974 | 21 | 38 | ||
4 | E' | 793 | 783 | 0.987 | 21 | 39 | ||
SiH3 | Silyl radical | 1 | A1 | 2219 | 2136 | 0.963 | 22 | 40 |
2 | A1 | 781 | 728 | 0.932 | 22 | 41 | ||
3 | E | 2253 | 2185 | 0.970 | 22 | 42 | ||
4 | E | 939 | 922 | 0.982 | 22 | 43 | ||
NH3 | Ammonia | 1 | A1 | 3458 | 3337 | 0.965 | 23 | 44 |
2 | A1 | 1178 | 950 | 0.806 | 23 | 45 | ||
3 | E | 3584 | 3444 | 0.961 | 23 | 46 | ||
4 | E | 1694 | 1627 | 0.960 | 23 | 47 | ||
PH3 | Phosphine | 1 | A1 | 2424 | 2323 | 0.958 | 24 | 48 |
2 | A1 | 1041 | 992 | 0.953 | 24 | 49 | ||
3 | E | 2434 | 2328 | 0.956 | 24 | 50 | ||
4 | E | 1151 | 1118 | 0.971 | 24 | 51 | ||
HNCO | Isocyanic acid | 1 | A' | 3687 | 3538 | 0.960 | 25 | 52 |
2 | A' | 2313 | 2269 | 0.981 | 25 | 53 | ||
3 | A' | 1312 | 1327 | 1.012 | 25 | 54 | ||
4 | A' | 862 | 777 | 0.901 | 25 | 55 | ||
5 | A' | 556 | 577 | 1.039 | 25 | 56 | ||
6 | A" | 623 | 656 | 1.054 | 25 | 57 | ||
CH4 | Methane | 1 | A1 | 3051 | 2917 | 0.956 | 26 | 58 |
2 | E | 1557 | 1534 | 0.985 | 26 | 59 | ||
3 | T2 | 3184 | 3019 | 0.948 | 26 | 60 | ||
4 | T2 | 1342 | 1306 | 0.973 | 26 | 61 | ||
SiH4 | Silane | 1 | A1 | 2250 | 2187 | 0.972 | 27 | 62 |
2 | E | 982 | 975 | 0.993 | 27 | 63 | ||
3 | T2 | 2260 | 2191 | 0.970 | 27 | 64 | ||
4 | T2 | 931 | 914 | 0.982 | 27 | 65 | ||
SiH2Cl2 | dichlorosilane | 1 | A1 | 2298 | 2224 | 0.968 | 28 | 66 |
2 | A1 | 958 | 954 | 0.996 | 28 | 67 | ||
3 | A1 | 526 | 527 | 1.003 | 28 | 68 | ||
4 | A1 | 186 | 188 | 1.008 | 28 | 69 | ||
5 | A2 | 722 | 710 | 0.983 | 28 | 70 | ||
6 | B1 | 2314 | 2237 | 0.967 | 28 | 71 | ||
7 | B1 | 598 | 602 | 1.006 | 28 | 72 | ||
8 | B2 | 892 | 876 | 0.982 | 28 | 73 | ||
9 | B2 | 593 | 590 | 0.995 | 28 | 74 | ||
CCl4 | Carbon tetrachloride | 1 | A1 | 465 | 459 | 0.988 | 29 | 75 |
2 | E | 224 | 217 | 0.967 | 29 | 76 | ||
3 | T2 | 816 | 776 | 0.951 | 29 | 77 | ||
4 | T2 | 322 | 314 | 0.975 | 29 | 78 | ||
C3H4 | cyclopropene | 1 | A1 | 3326 | 3158 | 0.950 | 30 | 79 |
2 | A1 | 3086 | 2909 | 0.943 | 30 | 80 | ||
3 | A1 | 1710 | 1653 | 0.966 | 30 | 81 | ||
4 | A1 | 1519 | 1483 | 0.976 | 30 | 82 | ||
5 | A1 | 1183 | 1110 | 0.938 | 30 | 83 | ||
6 | A1 | 927 | 905 | 0.977 | 30 | 84 | ||
7 | A2 | 1016 | 996 | 0.980 | 30 | 85 | ||
8 | A2 | 825 | 820 | 0.994 | 30 | 86 | ||
9 | B1 | 3160 | 2995 | 0.948 | 30 | 87 | ||
10 | B1 | 1103 | 1088 | 0.987 | 30 | 88 | ||
11 | B1 | 586 | 569 | 0.971 | 30 | 89 | ||
12 | B2 | 3281 | 3124 | 0.952 | 30 | 90 | ||
13 | B2 | 1078 | 1043 | 0.967 | 30 | 91 | ||
14 | B2 | 1043 | 1011 | 0.970 | 30 | 92 | ||
15 | B2 | 799 | 769 | 0.963 | 30 | 93 | ||
CH3NH2 | methyl amine | 1 | A' | 3492 | 3361 | 0.962 | 31 | 94 |
2 | A' | 3097 | 2961 | 0.956 | 31 | 95 | ||
3 | A' | 3004 | 2820 | 0.939 | 31 | 96 | ||
4 | A' | 1673 | 1623 | 0.970 | 31 | 97 | ||
5 | A' | 1500 | 1473 | 0.982 | 31 | 98 | ||
6 | A' | 1464 | 1430 | 0.977 | 31 | 99 | ||
7 | A' | 1204 | 1130 | 0.938 | 31 | 100 | ||
8 | A' | 1086 | 1044 | 0.961 | 31 | 101 | ||
9 | A' | 916 | 780 | 0.851 | 31 | 102 | ||
10 | A" | 3572 | 3427 | 0.960 | 31 | 103 | ||
11 | A" | 3138 | 2985 | 0.951 | 31 | 104 | ||
12 | A" | 1519 | 1485 | 0.978 | 31 | 105 | ||
13 | A" | 1373 | 1335 | 0.972 | 31 | 106 | ||
14 | A" | 986 | 31 | 107 | ||||
15 | A" | 341 | 268 | 0.786 | 31 | 108 | ||
SF6 | Sulfur Hexafluoride | 1 | A1g | 759 | 774 | 1.019 | 32 | 109 |
2 | Eg | 680 | 642 | 0.943 | 32 | 110 | ||
3 | T1u | 1018 | 948 | 0.931 | 32 | 111 | ||
4 | T1u | 591 | 616 | 1.041 | 32 | 112 | ||
5 | T2g | 492 | 525 | 1.066 | 32 | 113 | ||
6 | T2u | 337 | 347 | 1.028 | 32 | 114 | ||
CH2CHCH3 | Propene | 1 | A' | 3258 | 3090 | 0.948 | 33 | 115 |
2 | A' | 3173 | 3013 | 0.950 | 33 | 116 | ||
3 | A' | 3160 | 2991 | 0.947 | 33 | 117 | ||
4 | A' | 3143 | 2954 | 0.940 | 33 | 118 | ||
5 | A' | 3050 | 2871 | 0.941 | 33 | 119 | ||
6 | A' | 1728 | 1650 | 0.955 | 33 | 120 | ||
7 | A' | 1493 | 1470 | 0.985 | 33 | 121 | ||
8 | A' | 1456 | 1420 | 0.975 | 33 | 122 | ||
9 | A' | 1410 | 1378 | 0.977 | 33 | 123 | ||
10 | A' | 1320 | 1297 | 0.983 | 33 | 124 | ||
11 | A' | 1194 | 1171 | 0.980 | 33 | 125 | ||
12 | A' | 944 | 963 | 1.020 | 33 | 126 | ||
13 | A' | 941 | 920 | 0.977 | 33 | 127 | ||
14 | A' | 421 | 428 | 1.017 | 33 | 128 | ||
15 | A" | 3121 | 2954 | 0.947 | 33 | 129 | ||
16 | A" | 1479 | 1443 | 0.975 | 33 | 130 | ||
17 | A" | 1067 | 1045 | 0.979 | 33 | 131 | ||
18 | A" | 1017 | 991 | 0.975 | 33 | 132 | ||
19 | A" | 927 | 912 | 0.984 | 33 | 133 | ||
20 | A" | 582 | 578 | 0.993 | 33 | 134 | ||
21 | A" | 199 | 174 | 0.874 | 33 | 135 | ||
CH3CH2NH2 | Ethylamine | 1 | A' | 3475 | 3345 | 0.962 | 34 | 136 |
2 | A' | 3129 | 2985 | 0.954 | 34 | 137 | ||
3 | A' | 3060 | 2840 | 0.928 | 34 | 138 | ||
4 | A' | 3042 | 2860 | 0.940 | 34 | 139 | ||
5 | A' | 1671 | 1622 | 0.971 | 34 | 140 | ||
6 | A' | 1506 | 1487 | 0.987 | 34 | 141 | ||
7 | A' | 1487 | 1465 | 0.985 | 34 | 142 | ||
8 | A' | 1420 | 1378 | 0.971 | 34 | 143 | ||
9 | A' | 1386 | 1397 | 1.008 | 34 | 144 | ||
10 | A' | 1180 | 1016 | 0.861 | 34 | 145 | ||
11 | A' | 1101 | 1086 | 0.986 | 34 | 146 | ||
12 | A' | 946 | 892 | 0.943 | 34 | 147 | ||
13 | A' | 899 | 773 | 0.860 | 34 | 148 | ||
14 | A' | 404 | 403 | 0.998 | 34 | 149 | ||
15 | A" | 3556 | 3412 | 0.960 | 34 | 150 | ||
16 | A" | 3129 | 2924 | 0.935 | 34 | 151 | ||
17 | A" | 3098 | 2906 | 0.938 | 34 | 152 | ||
18 | A" | 1493 | 1455 | 0.975 | 34 | 153 | ||
19 | A" | 1406 | 1238 | 0.880 | 34 | 154 | ||
20 | A" | 1281 | 1293 | 1.009 | 34 | 155 | ||
21 | A" | 1018 | 1117 | 1.098 | 34 | 156 | ||
22 | A" | 782 | 816 | 1.044 | 34 | 157 | ||
23 | A" | 325 | 259 | 0.796 | 34 | 158 | ||
24 | A" | 266 | 218 | 0.819 | 34 | 159 | ||
C4H4N2 | Pyrazine | 1 | Ag | 3220 | 3055 | 0.949 | 35 | 160 |
2 | Ag | 1664 | 1580 | 0.949 | 35 | 161 | ||
3 | Ag | 1258 | 1233 | 0.980 | 35 | 162 | ||
4 | Ag | 1046 | 1016 | 0.972 | 35 | 163 | ||
5 | Ag | 605 | 602 | 0.995 | 35 | 164 | ||
6 | Au | 1001 | 960 | 0.959 | 35 | 165 | ||
7 | Au | 355 | 350 | 0.987 | 35 | 166 | ||
8 | B1g | 951 | 927 | 0.975 | 35 | 167 | ||
9 | B1u | 3198 | 3012 | 0.942 | 35 | 168 | ||
10 | B1u | 1530 | 1483 | 0.969 | 35 | 169 | ||
11 | B1u | 1169 | 1130 | 0.967 | 35 | 170 | ||
12 | B1u | 1040 | 1018 | 0.979 | 35 | 171 | ||
13 | B2g | 985 | 983 | 0.998 | 35 | 172 | ||
14 | B2g | 764 | 756 | 0.989 | 35 | 173 | ||
15 | B2u | 3215 | 3069 | 0.955 | 35 | 174 | ||
16 | B2u | 1447 | 1411 | 0.975 | 35 | 175 | ||
17 | B2u | 1145 | 1149 | 1.003 | 35 | 176 | ||
18 | B2u | 1096 | 1063 | 0.970 | 35 | 177 | ||
19 | B3g | 3197 | 3040 | 0.951 | 35 | 178 | ||
20 | B3g | 1604 | 1525 | 0.951 | 35 | 179 | ||
21 | B3g | 1370 | 1346 | 0.983 | 35 | 180 | ||
22 | B3g | 714 | 704 | 0.987 | 35 | 181 | ||
23 | B3u | 810 | 785 | 0.970 | 35 | 182 | ||
24 | B3u | 427 | 418 | 0.979 | 35 | 183 | ||
CH3SSCH3 | Disulfide, dimethyl | 1 | A | 3180 | 2990 | 0.940 | 36 | 184 |
2 | A | 3165 | 2983 | 0.943 | 36 | 185 | ||
3 | A | 3068 | 2913 | 0.950 | 36 | 186 | ||
4 | A | 1478 | 1426 | 0.965 | 36 | 187 | ||
5 | A | 1465 | 1419 | 0.968 | 36 | 188 | ||
6 | A | 1355 | 1311 | 0.967 | 36 | 189 | ||
7 | A | 980 | 955 | 0.975 | 36 | 190 | ||
8 | A | 973 | 949 | 0.975 | 36 | 191 | ||
9 | A | 716 | 694 | 0.970 | 36 | 192 | ||
10 | A | 505 | 509 | 1.009 | 36 | 193 | ||
11 | A | 236 | 240 | 1.019 | 36 | 194 | ||
12 | A | 157 | 134 | 0.856 | 36 | 195 | ||
13 | A | 97 | 117 | 1.208 | 36 | 196 | ||
14 | B | 3179 | 2990 | 0.940 | 36 | 197 | ||
15 | B | 3165 | 2983 | 0.943 | 36 | 198 | ||
16 | B | 3066 | 2915 | 0.951 | 36 | 199 | ||
17 | B | 1481 | 1430 | 0.966 | 36 | 200 | ||
18 | B | 1459 | 1415 | 0.970 | 36 | 201 | ||
19 | B | 1346 | 1303 | 0.968 | 36 | 202 | ||
20 | B | 979 | 955 | 0.976 | 36 | 203 | ||
21 | B | 972 | 949 | 0.977 | 36 | 204 | ||
22 | B | 713 | 691 | 0.969 | 36 | 205 | ||
23 | B | 266 | 274 | 1.031 | 36 | 206 | ||
24 | B | 166 | 134 | 0.808 | 36 | 207 | ||
C5H6 | 1,3-Cyclopentadiene | 1 | A1 | 3260 | 3091 | 0.948 | 37 | 208 |
2 | A1 | 3233 | 3075 | 0.951 | 37 | 209 | ||
3 | A1 | 3058 | 2886 | 0.944 | 37 | 210 | ||
4 | A1 | 1599 | 1500 | 0.938 | 37 | 211 | ||
5 | A1 | 1431 | 1378 | 0.963 | 37 | 212 | ||
6 | A1 | 1410 | 1365 | 0.968 | 37 | 213 | ||
7 | A1 | 1127 | 1106 | 0.982 | 37 | 214 | ||
8 | A1 | 1019 | 994 | 0.976 | 37 | 215 | ||
9 | A1 | 936 | 915 | 0.978 | 37 | 216 | ||
10 | A1 | 805 | 802 | 0.996 | 37 | 217 | ||
11 | A2 | 1134 | 1100 | 0.970 | 37 | 218 | ||
12 | A2 | 933 | 941 | 1.008 | 37 | 219 | ||
13 | A2 | 719 | 700 | 0.973 | 37 | 220 | ||
14 | A2 | 507 | 516 | 1.018 | 37 | 221 | ||
15 | B1 | 3100 | 2900 | 0.936 | 37 | 222 | ||
16 | B1 | 946 | 925 | 0.978 | 37 | 223 | ||
17 | B1 | 931 | 891 | 0.957 | 37 | 224 | ||
18 | B1 | 681 | 664 | 0.975 | 37 | 225 | ||
19 | B1 | 341 | 350 | 1.025 | 37 | 226 | ||
20 | B2 | 3251 | 3105 | 0.955 | 37 | 227 | ||
21 | B2 | 3225 | 3043 | 0.944 | 37 | 228 | ||
22 | B2 | 1662 | 1580 | 0.951 | 37 | 229 | ||
23 | B2 | 1333 | 1292 | 0.969 | 37 | 230 | ||
24 | B2 | 1279 | 1239 | 0.969 | 37 | 231 | ||
25 | B2 | 1109 | 1090 | 0.983 | 37 | 232 | ||
26 | B2 | 982 | 959 | 0.976 | 37 | 233 | ||
27 | B2 | 809 | 805 | 0.995 | 37 | 234 | ||
C5H8 | Cyclopentene | 1 | A' | 3233 | 3066 | 0.948 | 38 | 235 |
2 | A' | 3132 | 2958 | 0.944 | 38 | 236 | ||
3 | A' | 3104 | 2916 | 0.939 | 38 | 237 | ||
4 | A' | 3071 | 2902 | 0.945 | 38 | 238 | ||
5 | A' | 3042 | 2852 | 0.938 | 38 | 239 | ||
6 | A' | 1692 | 1616 | 0.955 | 38 | 240 | ||
7 | A' | 1506 | 1467 | 0.974 | 38 | 241 | ||
8 | A' | 1478 | 1449 | 0.980 | 38 | 242 | ||
9 | A' | 1346 | 1302 | 0.967 | 38 | 243 | ||
10 | A' | 1240 | 1284 | 1.036 | 38 | 244 | ||
11 | A' | 1124 | 1213 | 1.079 | 38 | 245 | ||
12 | A' | 1075 | 1048 | 0.974 | 38 | 246 | ||
13 | A' | 989 | 964 | 0.974 | 38 | 247 | ||
14 | A' | 929 | 962 | 1.036 | 38 | 248 | ||
15 | A' | 840 | 904 | 1.076 | 38 | 249 | ||
16 | A' | 717 | 692 | 0.965 | 38 | 250 | ||
17 | A' | 596 | 603 | 1.011 | 38 | 251 | ||
18 | A' | 180 | 254 | 1.415 | 38 | 252 | ||
19 | A" | 3206 | 3039 | 0.948 | 38 | 253 | ||
20 | A" | 3101 | 2967 | 0.957 | 38 | 254 | ||
21 | A" | 3043 | 2927 | 0.962 | 38 | 255 | ||
22 | A" | 1488 | 1467 | 0.986 | 38 | 256 | ||
23 | A" | 1391 | 1432 | 1.029 | 38 | 257 | ||
24 | A" | 1341 | 1356 | 1.011 | 38 | 258 | ||
25 | A" | 1306 | 1302 | 0.997 | 38 | 259 | ||
26 | A" | 1234 | 1297 | 1.051 | 38 | 260 | ||
27 | A" | 1149 | 1207 | 1.050 | 38 | 261 | ||
28 | A" | 1054 | 1113 | 1.056 | 38 | 262 | ||
29 | A" | 956 | 1082 | 1.132 | 38 | 263 | ||
30 | A" | 931 | 937 | 1.006 | 38 | 264 | ||
31 | A" | 898 | 800 | 0.891 | 38 | 265 | ||
32 | A" | 777 | 702 | 0.903 | 38 | 266 | ||
33 | A" | 388 | 387 | 0.998 | 38 | 267 | ||
C4H9N | Pyrrolidine | 1 | A' | 3532 | 3356 | 0.950 | 39 | 268 |
2 | A' | 3147 | 2975 | 0.945 | 39 | 269 | ||
3 | A' | 3113 | 2927 | 0.940 | 39 | 270 | ||
4 | A' | 3092 | 2889 | 0.934 | 39 | 271 | ||
5 | A' | 2968 | 2824 | 0.951 | 39 | 272 | ||
6 | A' | 1530 | 1484 | 0.970 | 39 | 273 | ||
7 | A' | 1503 | 1447 | 0.963 | 39 | 274 | ||
8 | A' | 1414 | 1292 | 0.914 | 39 | 275 | ||
9 | A' | 1331 | 1273 | 0.956 | 39 | 276 | ||
10 | A' | 1264 | 1228 | 0.972 | 39 | 277 | ||
11 | A' | 1237 | 1181 | 0.955 | 39 | 278 | ||
12 | A' | 1087 | 974 | 0.896 | 39 | 279 | ||
13 | A' | 1021 | 920 | 0.901 | 39 | 280 | ||
14 | A' | 961 | 901 | 0.937 | 39 | 281 | ||
15 | A' | 929 | 871 | 0.937 | 39 | 282 | ||
16 | A' | 915 | 832 | 0.909 | 39 | 283 | ||
17 | A' | 777 | 789 | 1.016 | 39 | 284 | ||
18 | A' | 587 | 579 | 0.986 | 39 | 285 | ||
19 | A' | 315 | 299 | 0.951 | 39 | 286 | ||
20 | A" | 3128 | 2967 | 0.949 | 39 | 287 | ||
21 | A" | 3107 | 2916 | 0.938 | 39 | 288 | ||
22 | A" | 3080 | 2879 | 0.935 | 39 | 289 | ||
23 | A" | 2964 | 2818 | 0.951 | 39 | 290 | ||
24 | A" | 1513 | 1459 | 0.965 | 39 | 291 | ||
25 | A" | 1479 | 1412 | 0.955 | 39 | 292 | ||
26 | A" | 1450 | 1341 | 0.925 | 39 | 293 | ||
27 | A" | 1338 | 1268 | 0.948 | 39 | 294 | ||
28 | A" | 1314 | 1211 | 0.921 | 39 | 295 | ||
29 | A" | 1252 | 1203 | 0.961 | 39 | 296 | ||
30 | A" | 1212 | 1171 | 0.966 | 39 | 297 | ||
31 | A" | 1153 | 1099 | 0.953 | 39 | 298 | ||
32 | A" | 1115 | 1023 | 0.918 | 39 | 299 | ||
33 | A" | 951 | 883 | 0.929 | 39 | 300 | ||
34 | A" | 876 | 848 | 0.968 | 39 | 301 | ||
35 | A" | 632 | 600 | 0.950 | 39 | 302 | ||
36 | A" | 61 | 65 | 1.066 | 39 | 303 | ||
C8H8 | cubane | 1 | A1g | 3164 | 2995 | 0.947 | 40 | 304 |
2 | A1g | 1030 | 1002 | 0.973 | 40 | 305 | ||
3 | A2u | 3128 | 2978 | 0.952 | 40 | 306 | ||
4 | A2u | 1040 | 839 | 0.807 | 40 | 307 | ||
5 | Eg | 1136 | 1083 | 0.954 | 40 | 308 | ||
6 | Eg | 915 | 912 | 0.997 | 40 | 309 | ||
7 | Eu | 1162 | 1151 | 0.991 | 40 | 310 | ||
8 | Eu | 621 | 617 | 0.993 | 40 | 311 | ||
9 | T1g | 1156 | 1130 | 0.977 | 40 | 312 | ||
10 | T1u | 3145 | 2978 | 0.947 | 40 | 313 | ||
11 | T1u | 1277 | 1230 | 0.963 | 40 | 314 | ||
12 | T1u | 869 | 853 | 0.982 | 40 | 315 | ||
13 | T2g | 3137 | 2970 | 0.947 | 40 | 316 | ||
14 | T2g | 1239 | 1182 | 0.954 | 40 | 317 | ||
15 | T2g | 840 | 821 | 0.977 | 40 | 318 | ||
16 | T2g | 671 | 665 | 0.991 | 40 | 319 | ||
17 | T2u | 1094 | 1036 | 0.947 | 40 | 320 | ||
18 | T2u | 837 | 829 | 0.991 | 40 | 321 |
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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 |