Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A1 |
hartrees | |
---|---|
Energy at 0K | -385.131026 |
Energy at 298.15K | -385.144894 |
HF Energy | -383.948139 |
Nuclear repulsion energy | 369.856936 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A | 3768 | 3536 | 64.40 | |||
2 | A | 3177 | 2982 | 33.34 | |||
3 | A | 3172 | 2977 | 54.53 | |||
4 | A | 3160 | 2966 | 32.27 | |||
5 | A | 3137 | 2945 | 2.05 | |||
6 | A | 3129 | 2937 | 18.23 | |||
7 | A | 3111 | 2920 | 29.26 | |||
8 | A | 3104 | 2914 | 4.54 | |||
9 | A | 3101 | 2911 | 2.14 | |||
10 | A | 3095 | 2905 | 27.66 | |||
11 | A | 3088 | 2898 | 27.30 | |||
12 | A | 3071 | 2883 | 12.76 | |||
13 | A | 1925 | 1806 | 255.60 | |||
14 | A | 1574 | 1478 | 6.95 | |||
15 | A | 1563 | 1467 | 2.96 | |||
16 | A | 1560 | 1464 | 7.08 | |||
17 | A | 1554 | 1458 | 0.82 | |||
18 | A | 1552 | 1457 | 0.54 | |||
19 | A | 1530 | 1437 | 15.30 | |||
20 | A | 1496 | 1404 | 62.44 | |||
21 | A | 1477 | 1386 | 2.75 | |||
22 | A | 1465 | 1375 | 16.55 | |||
23 | A | 1414 | 1327 | 25.95 | |||
24 | A | 1374 | 1290 | 0.83 | |||
25 | A | 1367 | 1283 | 0.06 | |||
26 | A | 1359 | 1276 | 3.34 | |||
27 | A | 1333 | 1252 | 0.03 | |||
28 | A | 1303 | 1223 | 36.01 | |||
29 | A | 1274 | 1195 | 0.03 | |||
30 | A | 1217 | 1143 | 226.21 | |||
31 | A | 1177 | 1105 | 1.44 | |||
32 | A | 1168 | 1096 | 30.43 | |||
33 | A | 1116 | 1048 | 3.67 | |||
34 | A | 1105 | 1037 | 3.81 | |||
35 | A | 1063 | 998 | 10.39 | |||
36 | A | 1009 | 947 | 0.46 | |||
37 | A | 953 | 895 | 3.74 | |||
38 | A | 907 | 851 | 1.14 | |||
39 | A | 886 | 832 | 5.98 | |||
40 | A | 789 | 741 | 3.47 | |||
41 | A | 748 | 702 | 9.74 | |||
42 | A | 678 | 636 | 110.10 | |||
43 | A | 654 | 614 | 34.33 | |||
44 | A | 534 | 501 | 23.07 | |||
45 | A | 521 | 489 | 23.72 | |||
46 | A | 416 | 390 | 1.16 | |||
47 | A | 314 | 294 | 2.02 | |||
48 | A | 256 | 240 | 0.00 | |||
49 | A | 232 | 218 | 2.07 | |||
50 | A | 140 | 131 | 0.01 | |||
51 | A | 115 | 108 | 0.13 | |||
52 | A | 100 | 94 | 0.82 | |||
53 | A | 59 | 55 | 0.08 | |||
54 | A | 41 | 38 | 0.24 |
A | B | C |
---|---|---|
0.24693 | 0.02170 | 0.02032 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 4.063 | -0.220 | 0.000 |
C2 | 2.728 | 0.524 | -0.000 |
C3 | 1.524 | -0.419 | 0.000 |
C4 | 0.188 | 0.324 | -0.000 |
C5 | -1.002 | -0.631 | 0.000 |
C6 | -2.329 | 0.084 | -0.000 |
O7 | -3.365 | -0.789 | 0.000 |
O8 | -2.492 | 1.281 | -0.000 |
H9 | 4.907 | 0.477 | -0.000 |
H10 | 4.154 | -0.859 | 0.885 |
H11 | 4.154 | -0.860 | -0.885 |
H12 | 2.671 | 1.180 | -0.878 |
H13 | 2.671 | 1.181 | 0.878 |
H14 | 1.579 | -1.076 | 0.879 |
H15 | 1.579 | -1.077 | -0.879 |
H16 | 0.124 | 0.981 | -0.876 |
H17 | 0.124 | 0.981 | 0.875 |
H18 | -0.981 | -1.294 | 0.874 |
H19 | -0.981 | -1.294 | -0.874 |
H20 | -4.175 | -0.247 | 0.000 |
C1 | C2 | C3 | C4 | C5 | C6 | O7 | O8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | H17 | H18 | H19 | H20 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5285 | 2.5471 | 3.9136 | 5.0816 | 6.3993 | 7.4502 | 6.7250 | 1.0945 | 1.0954 | 1.0954 | 2.1610 | 2.1610 | 2.7708 | 2.7708 | 4.2098 | 4.2098 | 5.2309 | 5.2309 | 8.2380 | C2 | 1.5285 | 1.5295 | 2.5483 | 3.9046 | 5.0762 | 6.2332 | 5.2749 | 2.1798 | 2.1751 | 2.1751 | 1.0977 | 1.0977 | 2.1576 | 2.1576 | 2.7847 | 2.7847 | 4.2223 | 4.2224 | 6.9459 | C3 | 2.5471 | 1.5295 | 1.5290 | 2.5345 | 3.8854 | 4.9031 | 4.3609 | 3.5000 | 2.8100 | 2.8100 | 2.1551 | 2.1551 | 1.0992 | 1.0992 | 2.1641 | 2.1641 | 2.7937 | 2.7938 | 5.7012 | C4 | 3.9136 | 2.5483 | 1.5290 | 1.5255 | 2.5280 | 3.7232 | 2.8454 | 4.7222 | 4.2330 | 4.2330 | 2.7698 | 2.7698 | 2.1612 | 2.1612 | 1.0961 | 1.0961 | 2.1793 | 2.1793 | 4.3997 | C5 | 5.0816 | 3.9046 | 2.5345 | 1.5255 | 1.5074 | 2.3688 | 2.4241 | 6.0120 | 5.2364 | 5.2364 | 4.1884 | 4.1884 | 2.7624 | 2.7624 | 2.1523 | 2.1523 | 1.0973 | 1.0973 | 3.1962 | C6 | 6.3993 | 5.0762 | 3.8854 | 2.5280 | 1.5074 | 1.3547 | 1.2080 | 7.2470 | 6.6109 | 6.6109 | 5.1937 | 5.1937 | 4.1702 | 4.1702 | 2.7550 | 2.7549 | 2.1164 | 2.1164 | 1.8753 | O7 | 7.4502 | 6.2332 | 4.9031 | 3.7232 | 2.3688 | 1.3547 | 2.2461 | 8.3688 | 7.5717 | 7.5717 | 6.4099 | 6.4099 | 5.0300 | 5.0300 | 4.0094 | 4.0094 | 2.5891 | 2.5891 | 0.9741 | O8 | 6.7250 | 5.2749 | 4.3609 | 2.8454 | 2.4241 | 1.2080 | 2.2461 | 7.4432 | 7.0384 | 7.0384 | 5.2385 | 5.2384 | 4.7858 | 4.7859 | 2.7756 | 2.7754 | 3.1107 | 3.1109 | 2.2726 | H9 | 1.0945 | 2.1798 | 3.5000 | 4.7222 | 6.0120 | 7.2470 | 8.3688 | 7.4432 | 1.7705 | 1.7705 | 2.5035 | 2.5035 | 3.7766 | 3.7766 | 4.8886 | 4.8886 | 6.2107 | 6.2107 | 9.1110 | H10 | 1.0954 | 2.1751 | 2.8100 | 4.2330 | 5.2364 | 6.6109 | 7.5717 | 7.0384 | 1.7705 | 1.7696 | 3.0770 | 2.5220 | 2.5844 | 3.1289 | 4.7670 | 4.4301 | 5.1537 | 5.4456 | 8.3983 | H11 | 1.0954 | 2.1751 | 2.8100 | 4.2330 | 5.2364 | 6.6109 | 7.5717 | 7.0384 | 1.7705 | 1.7696 | 2.5220 | 3.0770 | 3.1289 | 2.5844 | 4.4301 | 4.7670 | 5.4456 | 5.1537 | 8.3983 | H12 | 2.1610 | 1.0977 | 2.1551 | 2.7698 | 4.1884 | 5.1937 | 6.4099 | 5.2385 | 2.5035 | 3.0770 | 2.5220 | 1.7561 | 3.0617 | 2.5074 | 2.5546 | 3.0985 | 4.7468 | 4.4116 | 7.0481 | H13 | 2.1610 | 1.0977 | 2.1551 | 2.7698 | 4.1884 | 5.1937 | 6.4099 | 5.2384 | 2.5035 | 2.5220 | 3.0770 | 1.7561 | 2.5074 | 3.0617 | 3.0985 | 2.5546 | 4.4116 | 4.7468 | 7.0481 | H14 | 2.7708 | 2.1576 | 1.0992 | 2.1612 | 2.7624 | 4.1702 | 5.0300 | 4.7858 | 3.7766 | 2.5844 | 3.1289 | 3.0617 | 2.5074 | 1.7577 | 3.0702 | 2.5196 | 2.5693 | 3.1103 | 5.8793 | H15 | 2.7708 | 2.1576 | 1.0992 | 2.1612 | 2.7624 | 4.1702 | 5.0300 | 4.7859 | 3.7766 | 3.1289 | 2.5844 | 2.5074 | 3.0617 | 1.7577 | 2.5196 | 3.0702 | 3.1103 | 2.5693 | 5.8794 | H16 | 4.2098 | 2.7847 | 2.1641 | 1.0961 | 2.1523 | 2.7550 | 4.0094 | 2.7756 | 4.8886 | 4.7670 | 4.4301 | 2.5546 | 3.0985 | 3.0702 | 2.5196 | 1.7510 | 3.0754 | 2.5292 | 4.5560 | H17 | 4.2098 | 2.7847 | 2.1641 | 1.0961 | 2.1523 | 2.7549 | 4.0094 | 2.7754 | 4.8886 | 4.4301 | 4.7670 | 3.0985 | 2.5546 | 2.5196 | 3.0702 | 1.7510 | 2.5292 | 3.0754 | 4.5559 | H18 | 5.2309 | 4.2223 | 2.7937 | 2.1793 | 1.0973 | 2.1164 | 2.5891 | 3.1107 | 6.2107 | 5.1537 | 5.4456 | 4.7468 | 4.4116 | 2.5693 | 3.1103 | 3.0754 | 2.5292 | 1.7481 | 3.4727 | H19 | 5.2309 | 4.2224 | 2.7938 | 2.1793 | 1.0973 | 2.1164 | 2.5891 | 3.1109 | 6.2107 | 5.4456 | 5.1537 | 4.4116 | 4.7468 | 3.1103 | 2.5693 | 2.5292 | 3.0754 | 1.7481 | 3.4728 | H20 | 8.2380 | 6.9459 | 5.7012 | 4.3997 | 3.1962 | 1.8753 | 0.9741 | 2.2726 | 9.1110 | 8.3983 | 8.3983 | 7.0481 | 7.0481 | 5.8793 | 5.8794 | 4.5560 | 4.5559 | 3.4727 | 3.4728 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 112.805 | C1 | C2 | H12 | 109.659 | |
C1 | C2 | H13 | 109.659 | C2 | C1 | H9 | 111.340 | |
C2 | C1 | H10 | 110.904 | C2 | C1 | H11 | 110.904 | |
C2 | C3 | C4 | 112.862 | C2 | C3 | H14 | 109.239 | |
C2 | C3 | H15 | 109.239 | C3 | C2 | H12 | 109.131 | |
C3 | C2 | H13 | 109.131 | C3 | C4 | C5 | 112.149 | |
C3 | C4 | H16 | 109.967 | C3 | C4 | H17 | 109.967 | |
C4 | C3 | H14 | 109.554 | C4 | C3 | H15 | 109.554 | |
C4 | C5 | C6 | 112.923 | C4 | C5 | H18 | 111.330 | |
C4 | C5 | H19 | 111.331 | C5 | C4 | H16 | 109.271 | |
C5 | C4 | H17 | 109.271 | C5 | C6 | O7 | 111.600 | |
C5 | C6 | O8 | 126.076 | C6 | C5 | H18 | 107.643 | |
C6 | C5 | H19 | 107.643 | C6 | O7 | H20 | 106.114 | |
O7 | C6 | O8 | 122.324 | H9 | C1 | H10 | 107.897 | |
H9 | C1 | H11 | 107.897 | H10 | C1 | H11 | 107.748 | |
H12 | C2 | H13 | 106.241 | H14 | C3 | H15 | 106.172 | |
H16 | C4 | H17 | 106.025 | H18 | C5 | H19 | 105.603 |